Application – Page 27

5-Chloro-2,4-dimethoxyaniline

Published by BDMAEE on 2024-05-27 | Permalink

5-chloro-2,4-dimethoxyaniline structural formula

Structural formula

Business number	02C7
Molecular formula	C8H10ClNO2
Molecular weight	187.62
label	2,4-Dimethoxy-5-chloroaniline

Numbering system

CAS number:97-50-7

MDL number:MFCD00025752

EINECS number:202-586-5

RTECS number:None

BRN number:2211013

PubChem number:24862121

Physical property data

Characteristics: white to light gray crystal.
Density (g/mL, 20℃): Undetermined
Relative vapor density (g/mL, air=1): Undetermined
Melting point ( ºC): 89-92
Boiling point (ºC, normal pressure): Undetermined
Boiling point (ºC, KPa): Undetermined
Refractive index: Undetermined Determined
Flash point (ºC): Not determined
Specific optical rotation (º): Not determined
Autoignition point or ignition temperature (ºC): Not determined Determined
Vapor pressure (mmHg, 20.2ºC): Undetermined
Saturation vapor pressure (kPa, ºC): Undetermined
Heat of combustion (KJ/mol ): Undetermined
Critical temperature (ºC): Undetermined
Critical pressure (KPa): Undetermined
Oil-water (octanol/water) partition coefficient Log value: Undetermined
Upper explosion limit (%, V/V): Undetermined
Lower explosion limit (%, V/V): Undetermined
Solubility: Not determined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.64

2. Molar volume (cm³/mol): 132.6

3. Isotonic specific volume (90.2K ): 359.2

4. Surface tension (dyne/cm): 53.7

5. Polarizability (10-24cm3): 18.09

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 44.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 145

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Used in the synthesis of naphthol AS-ITR, Pigment Red 5 and other dyes and their intermediates.

DL-glyceraldehyde

Published by BDMAEE on 2024-05-27 | Permalink

DL-glyceraldehyde structural formula

Structural formula

Business number	017X
Molecular formula	C3H6O3
Molecular weight	90.08
label	None

Numbering system

CAS number:56-82-6

MDL number:MFCD00064379

EINECS number:200-290-0

RTECS number:MA6475000

BRN number:635685

PubChem number:24895192

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 25/4℃): 1.445

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 145

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, insoluble in benzene and petroleum ether and pentane.

Toxicological data

1. Acute toxicity: rat abdominal LD50: 2mg/kg 2. Mutagenicity: mutation microorganismsTEST system: bacteria – Salmonella typhimurium: 100ug/plate

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 19.16

2. Molar volume (cm³/mol): 70.7

3. Isotonic specific volume (90.2K): 191.2

4. Surface tension (dyne/cm): 53.3

5. Polarizability (10^-24cm³): 7.59

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -1.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 43.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine ��Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be stored in a sealed, cool place and away from light.

Synthesis method

1. Mix 50g (0.3mol) diethanol acetal DL-glyceraldehyde and 500ml 0.1mol/L sulfuric acid, and place at 20°C for 7 days. After adding 30ml of glacial acetic acid, neutralize with barium hydroxide solution, add 5g of activated carbon, stir and filter. The water in the filtrate was evaporated under reduced pressure, and an equal volume of absolute ethanol was added to the residue. The crystals were filtered out and dried to obtain 22g DL-glyceraldehyde, with a yield of 80%.

2. Preparation method:

Dietol-β-chloroacetaldehyde (3): In a 3L reaction bottle equipped with a stirrer and ventilation tube, add 253 mL of absolute ethanol, cool it to below 0°C in an ice-salt bath, and dry it of hydrogen chloride gas to saturation. While stirring, 112g (2.0 mol) of acrolein (2) cooled to 0°C was added dropwise, the reaction temperature was controlled to 0°C, and the addition was completed in about 1.5 hours. Let stand and separate the layers, separate the lower organic layer, add solid sodium bicarbonate powder in batches, neutralize and remove acid. Filter, wash the filtrate with ice water, and dry over anhydrous potassium carbonate for 10 hours. After filtration, distill under reduced pressure and collect the fractions at 58-62°C/1.06kPa to obtain 112g of diethanol-β-chloroacetaldehyde (3) with a yield of 34%. Diethanol acrolein (4): Add 340g (6mol) of dry powdered potassium hydroxide and 167g (1.0mol) of the above compound (3) into a distillation bottle. After shaking vigorously, install a fractionation device. Heat the distillation bottle in an oil bath at 210 to 220°C until no more distillate is distilled. The water in the distillate was separated, and the organic layer was dried with potassium carbonate, filtered and distilled. The fractions at 122-126°C were collected to obtain 98g of diethanol acrolein (4), with a yield of 75%. Diethylglyceraldehyde (5): In a reaction bottle equipped with a stirrer, thermometer, and dropping funnel, add 65g (0.5mol) of diethylglyceraldehyde (4) and 600mL of water, cool to 5°C, and stir Add dropwise a solution of 80g (0.5mol) water, control the dropping speed to about 25mL/min, and keep the temperature of the reaction solution at about 5°C. Stirring – stop, the reactants will become gel-like. After leaving it for 2 hours, heat it in a steam bath for 1 hour. Filter with suction, and wash the manganese dioxide with 150 mL of water. Combine the filtrate and washing liquid, and add 1200g anhydrous potassium carbonate while cooling. The organic layer was separated, and the aqueous layer was extracted 4 times with diethyl ether. The organic layers were combined and dried over anhydrous potassium carbonate. After recovering the diethyl ether, distill under reduced pressure and collect the fraction at 120-121°C/1.06kPa to obtain 55g of diethyl glyceraldehyde (5) with a yield of 67%. DL-Glyceraldehyde (1): Place 50g (0.3mol) of the above-mentioned diethanol glyceraldehyde (5) and 0.05mol/L sulfuric acid in a reaction bottle, and place it at 20°C for 1 week. Add 30 mL of glacial acetic acid. The reaction compound was carefully neutralized with barium hydroxide solution and decolorized with activated carbon. Filter, and the filtrate is concentrated at a pressure of 1.33kPa. Add an equal volume of absolute ethanol to the remainder and slowly crystallize. Filter the precipitated crystals and vacuum dry them in a vacuum dryer containing soda lime and calcium chloride desiccant to obtain 22g of DL-glyceraldehyde (1) with a yield of 80%. ^[1]

Purpose

Used in biochemical research, organic synthesis intermediates, and nutritional agents.

formamide

Published by BDMAEE on 2024-05-27 | Permalink

Formamide structural formula

Structural formula

Business number	01J1
Molecular formula	CH3NO
Molecular weight	45.04
label	Aminoformaldehyde, Methanamide, Carbamaldehyde, Reagents for genetic engineering research, paper treatment agent, Softeners for the fiber industry, Softener for animal glue, Reaction solvents for organic synthesis

Numbering system

CAS number:75-12-7

MDL number:MFCD00007941

EINECS number:200-842-0

RTECS number:LQ0525000

BRN number:505995

PubChem number:24894985

Physical property data

1. Properties: Colorless and transparent viscous liquid with a slight ammonia smell and hygroscopicity.

2. Boiling point (ºC, 101.3kPa, partially decomposed): 220, 70.5ºC (133.3pa)

3. Melting point (ºC): 2.55~3

4. Relative density (g/mL, 20/4ºC): 1.13339

5. Relative density (g/mL, 25/4ºC): 1.134

6. Relative steam Density (g/mL, air=1): 1.55

7. Refractive index (20ºC): 1.447

8. Refractive index (25ºC): 1.44682

9. Viscosity (mPa·s, 20ºC): 3.764

10. Viscosity (mPa·s, 25ºC): 3.302

11. Flash point (ºC, closed): 175

12. Flash point (ºC, open): 150

13. Fire point (ºC): >500

14. Heat of vaporization (KJ/mol, 25ºC): 65.021

15. Heat of fusion (KJ/mol): 6.699

16. Heat of formation (KJ/mol, 25ºC, liquid): -254.1

17. Heat of combustion (KJ/mol, 25ºC, liquid): 568.6

18. Specific heat capacity (KJ/(kg·K), 25ºC, constant pressure): 2.39

19. Conductivity (S/m): <2×10^-1

20. Solubility: Can be dissolved with water, alcohol, ethylene glycol, acetone, acetic acid, dihydrogen Miscible with alkane, glycerin, phenol, etc. But it is almost insoluble in aliphatic hydrocarbons, aromatic hydrocarbons, ethers, chlorinated hydrocarbons, chlorobenzene, nitrobenzene, etc.

Toxicological data

Formamide has an irritating effect on the skin and mucous membranes, can occasionally cause allergies, and can be absorbed by the skin. The oral lethal dose LD for rats is 7500 mg/kg. Rat oral LD50>4000mg/kg. Dermal toxicity in guinea pigs is LD50<5mL/kg and LD50 is 2539mg/kg.

Ecological data

None

Molecular structure data

1. Molar refractive index: 10.40

2. Molar volume (cm³/mol): 46.0

3. Isotonic specific volume (90.2K): 109.8

4. Surface tension (dyne/cm): 32.4

5. Polarizability (10^-24cm³): 4.12 p>

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -0.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 43.1

7. Number of heavy atoms: 3

8. Surface charge: 0

9. Complexity: 12.3

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond structure Number of stereocenters: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

1. Chemical properties: The alkalinity of formamide is very weak, so the salt formed with strong acid is very unstable. Formamide is easily hydrolyzed to ammonium formate in aqueous solution. Ammonium formate is heated and dehydrated to form formamide again:

The hydrolysis rate of formamide is very slow at room temperature, but it is actually relatively stable. However, the hydrolysis rate is relatively fast at high temperatures, especially in the presence of acids and alkalis. There are two ways to pyrolyze formamide: it decomposes into ammonia and carbon monoxide when boiled under normal pressure:

When gaseous formamide is pyrolyzed at 400~600°C in the presence of a dehydrating agent, hydrogen cyanide is obtained , yield 90%:

The adduct formed by formamide and strong acid is very reactive and can undergo the following reactions:

Formamide reacts with alcohol in the presence of hydrogen chloride to form formate. . It reacts with hypochlorous acid in a cold water bath to form N,N-dichloroformamide HCONCl2. This compound is explosive when pure. It reacts with metal potassium and sodium to form a metal compound such as diformamide (HCO)2NH. Photochemical reactions with alkenes produce fatty acid amides. Reacts with alkyl halides at 150°C to form formamide compounds and formic esters:

Formamide reacts with metal salts to form substitutions or adducts:

Formamide reacts with pentoxide Dehydration under the action of diphosphorus produces hydrogen cyanide.

2.This product has low toxicity. Temporarily irritating to skin and mucous membranes. The oral LC50 of mice is greater than 1000mg/kg. Wear protective equipment for long-term exposure.

3. Exist in smoke.
　

Storage method

1. This product should be kept sealed, cool and dry. Keep sealed, avoid contact with water, and store in a cool and ventilated place.

2. Formamide products can be stored and transported in stainless steel or aluminum tanks (tank trucks) or tank-type containers as well as 60kg and 220kg drums. The container material can be polyethylene or polyethylene-lined steel. Keep sealed, avoid contact with water, and store in a cool and ventilated place.

Synthesis method

1. Two-step method: The first step is to generate methyl formate from carbon monoxide and methanol under the action of sodium methoxide. In the second step, methyl formate is ammonolyzed to form formamide, and the reaction conditions are 80-100°C and 0.2-0.6MPa. This method has fewer problems.

2. Formic acid method Formic acid and methanol First, esterification reaction is performed to generate methyl formate, and then ammonolysis is performed to generate formamide, and then distillation is performed to separate methanol and impurities to obtain the finished product. This method has become obsolete due to its high cost.

3. One-step method consists of carbon monoxide and Ammonia is catalyzed by sodium methoxide to directly synthesize formamide through high pressure (10-30MPa) and temperature of 80-100℃

4. Formic acid and urea method.

5. The new method consists of sodium formate and Ammonium salt reacts under certain temperature and pressure to form formamide. This method is a domestic patent invention.

Refining method: Formamide is produced on a large scale from carbon monoxide and ammonia at 15~20MPa and 200℃. It can also be obtained by heating ammonium formate or the reaction between formate and ammonia. Therefore, it often contains water, ammonia, methanol, formate and ammonium formate. The purity of formamide can be improved by using fractional distillation under reduced pressure or fractional crystallization. Formamide used for determination of physical constants can be refined by adding a few drops of bromothymol blue to formamide. Neutralize with sodium hydroxide, heat the neutralized solution at 80 to 90°C under reduced pressure, and then neutralize. Repeat the operation several times until the solution remains neutral during heating. Then add sodium formate and distill under reduced pressure at 80~90°C. The distillate is neutralized and then distilled, and the next 4/5 fractions are collected to obtain formamide with a melting point of 2.2°C.

6.Ammonium formate is heated and decomposed to obtain formamide, which is then refined through distillation:

Purpose

1. Formamide has active reactivity and special solubility. It can be used as a raw material for organic synthesis, paper treatment agent, softener in the fiber industry, softener for animal glue, and also used to determine the amino acid content in rice. Analytical reagents. In organic synthesis, it is mostly used in medicine, and it also has many uses in pesticides, dyes, pigments, spices, and auxiliaries. It is also an excellent organic solvent and is mainly used in the spinning of acrylonitrile copolymers and ion exchange resins, as well as in the anti-static coating or conductive coating of plastic products. In addition, it is also used to separate chlorosilanes, purify oils, etc. Formamide can undergo a variety of reactions. In addition to the participation of three hydrogens in the reaction, it can also undergo dehydration, removal of CO, introduction of amino groups, introduction of acyl groups and cyclization reactions. Take Ringhe as an example. Diethyl malonate is cyclized with formamide to obtain the intermediate 4,6-dihydroxypyrimidine of vitamin B4. Anthranilic acid is cyclized with an amide to obtain the antiarrhythmic croroline intermediate quinazolone-4. 3-Amino-4-ethoxycarbonylpyrazole is cyclized with carboxamide to obtain the xanthine oxidase inhibitor allopurinol . The anticancer drug ethyleneimine is obtained by cyclizing ethylenediaminetetraacetic acid with formamide. Methyl ethyl methoxymalonate is cyclized with formamide to obtain disodium 5-methoxy-4,6-dihydroxypyrimidine, an intermediate of sulfonamide drugs.

2. Since formamide can dissolve inorganic salts and proteins with high dielectric constants, it can be used in the electrolysis and electroplating industries, as well as as reaction solvents and refining solvents for organic synthesis. In addition, formamide is also used as a raw material for medicines, dyes, spices, etc., as a treatment agent for paper, as a softener in the fiber industry, and as a softener for animal glue.

3.Used as raw material for organic synthesis. Polar solvent for organic reactions. Liquid chromatography solvents and eluents.

acetylsamine

Published by BDMAEE on 2024-05-27 | Permalink

Acetylarsine Structural Formula

Structural formula

Business number	02C6
Molecular formula	C8H10AsNO5
Molecular weight	275.09
label	acetapine, 3-acetamido-4-hydroxyphenylarsonic acid, acetylsamine, Acetaminophen Hydroxybenzoic Acid, Acetamide arsine, N-Acetyl-4-hydroxy-m-arsanilic acid, [3-(Acetylamino)-4-hydroxyphenyl)]arsonic acid, Acetphenarsine

Numbering system

CAS number:97-44-9

MDL number:MFCD00019936

EINECS number:202-582-3

RTECS number:CF8400000

BRN number:None

PubChem number:24890414

Physical property data

1. Properties: White prismatic crystals, odorless.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 240-250℃ (decomposition)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa) : Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion Upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in cold water and ethanol and dilute acids, soluble in boiling water, caustic alkali solutions or carbonic acid alkali solutions.

Toxicological data

Rat oral LD₅₀ is 4mg/kg

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 10

6. Topological molecule polar surface area 107

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 289

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain.Number of ��stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Highly toxic.

Storage method

Stored sealed and protected from light.

Synthesis method

Originated from acetylation of 1.3-amino-4-hydroxyphenylarsonic acid. Add 3-amino-4-hydroxyphenylarsonic acid to 5% sodium hydroxide solution and stir until completely dissolved. Adjust pH to 8, heat to 30-35°C, add acetic anhydride under vigorous stirring to precipitate, continue stirring for 1 hour, add hydrochloric acid at 55-60°C to precipitate crystals, filter, and wash with water to obtain crude acetylsamine. Refining: Dissolve the crude product in 5% sodium hydroxide solution, add activated carbon, stir, filter, and slowly add 10% sulfuric acid to the filtrate to make the Congo red test paper turn blue and precipitate crystals. Filter and wash to obtain refined acetylsamine.

Purpose

1. Medicine. Disinfectant, has the effect of killing trichomoniasis, and is used to treat vaginal trichomoniasis. It is often made into Diweijing tablets, each tablet contains 0.25g of acetylsamine and 0.30g of boric acid.

Diiodomethane

Published by BDMAEE on 2024-05-27 | Permalink

Diiodomethane structural formula

Structural formula

Business number	01J0
Molecular formula	CH2I2
Molecular weight	267.84
label	methylene iodide, methine iodide, methylene diiodide, methylene iodide, Methylene iodide, Methylene diodide, Aliphatic halogenated derivatives

Numbering system

CAS number:75-11-6

MDL number:MFCD00001079

EINECS number:200-841-5

RTECS number:PA8575000

BRN number:1696892

PubChem number:24849735

Physical property data

1. Properties: colorless clear to light yellow liquid. ^[14]

2. Melting point (℃): 5~6^[15]

3. Boiling point (℃) : 181 (decomposition) ^[16]

4. Relative density (water = 1): 3.32^[17]

5. Relative vapor density (air = 1): 9.25^[18]

6. Heat of combustion (kJ/mol): -745.7^[19]

7. Critical pressure (MPa): 5.47^[20]

8. Octanol/water partition coefficient: 2.3^[21]

9. Flash point (℃): 110^[22]

10. Solubility: insoluble in water, soluble in ethanol, Most organic solvents such as ether, benzene, and chloroform. ^[23]

11. Refractive index at room temperature (n²⁰): 1.7411

12. Refractive index at room temperature (n²⁵): 1.7380

13. Solubility parameter (J·cm^-3)^0.5: 24.055

14.van der Waals area (cm²·mol^-1): 6.430×10⁹

15. van der Waals volume (cm³·mol^-1): 50.930

16. Viscosity (10ºC): 3.35mPa. s

17. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): 67.8

18. Liquid phase standard hot melt (J ·mol^-1·K^-1): 135.5

19. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): 118.7

20. Gas phase standard entropy (J·mol^-1·K^-1): 309.50

21. Gas phase standard formation free energy (kJ·mol^-1): 101.7

22. Gas phase standard hot melt (J·mol^-1 sup>·K^-1): 57.73

Toxicological data

1. Acute toxicity

Children’s oral LDLO: 2778 uL/kg

Rat abdominal LD50: 403mg/kg

Mouse abdominal LD50: 467mg /kg

Mouse subcutaneous LD50: 830mg/kg

2. Acute toxicity^[24] LD50: 403mg/kg (rat oral); 830mg/kg (rat transdermal)

3. Irritation No data available

4. Mutagenicity ^[25] Microbial mutagenicity: Escherichia coli 3mg/dish.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3. Non-biodegradability No information yet

4. Other harmful effects This substance is harmful to the environment and attention should be paid to atmospheric pollution. ^[26]

Molecular structure data

1. Molar refractive index: 32.62

2. Molar volume (cm³/mol): 82.6

3. Isotonic specific volume (90.2K ): 219.9

4. Surface tension (dyne/cm): 50.0

5. Polarizability (10^-24cm³): 12.93

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 3

8. Surface charge: 0

9. Complexity: 2.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Toxic. Less anesthetic than methylene bromide.

2. Cause headache and difficulty breathing after smelling it. See Dibromomethane.

3. Storing it with copper powder can effectively prevent its decomposition; care should be taken to protect it from light; it cannot coexist with many metals (such as Al, Mg, Na, etc.) and strong alkali; there is certain corrosion safety; operate in a fume hood.

4. Stability^[27] Stable

5. Incompatible substances^[28] Strong oxidants, strong bases, alkali metals

6. Conditions to avoid contact^[29] Heat and light

7. Polymerization hazard^[30] No polymerization

8. Decomposition products^[31] Iodide

Storage method

Storage Precautions^[32] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, alkali metals, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. The iodoform and sodium arsenite method first uses arsenic trioxide and liquid alkali to react to prepare sodium arsenite, then mix the iodoform and sodium arsenite solutions, heat to 60~65°C with stirring, and then Add sodium hydroxide to produce diiodomethane in a one-step reaction. The reaction product is washed with water, distilled, decolorized, crystallized, separated and dried to obtain the finished product.

2. The effect of iodoform method and sodium acetate The reaction formula is as follows:

After the above reaction is completed, The finished product is obtained by distillation.

3. The phase transfer catalytic synthesis method uses triethylbenzyl ammonium chloride as the catalyst and is obtained by the reaction of dichloromethane and sodium iodide. The reaction formula is as follows:

Purpose

1. Organic synthetic raw materials, chemical reagents and pharmaceutical intermediates can be used to manufacture X-ray contrast agents, determine mineral density and refractive index, and separate minerals, etc.

2. Diiodomethane is a methylene transfer reagent that can react with different metals or alkyl metals to form carbenes, undergo cyclopropanation reactions with alkenes, and can also react with carbonyl groups to form methylene groups. chemical reaction. At the same time, nucleophiles such as ICH₂M and I₂CHM can also be prepared, and can also participate in free radical coupling reactions.

Methylene Many carbonyl methylation reagents use diiodomethane as the carbon source, which can be used as an alternative to the Wittig reaction; in the presence of ketones, diiodomethane The reaction of methane and magnesium amalgam can produce olefins (formula 1) in high yields^[1]. This reaction can occur with aldehydes and ketones of different structures.

The presence of Lewis acid can greatly Accelerate the reaction and improve the selectivity and yield of the reaction. Commonly used Lewis acids include trimethylaluminum, titanium tetraisopropoxide, titanium tetrachloride, di(cyclopentadienyl)zirconium dichloride, etc. Among them, CH₂I₂/Zn/ Me₃Al and CH₂Br₂/Zn/TiCl₄The two groups of reagents have the best effect. In the presence of ketones, aldehydes can selectively undergo methylation reactions (Formula 2)^[2].

Cyclopropanation In organic synthesis, diiodomethane is mainly used to carry out cyclopropanation reactions involving metals. The most important is zinc-involved cyclopropanation (Simmons-Smith reaction), a reagent that is widely used and capable of many variations. ZincThe source is crucial to the success or failure of the reaction. Zn/Cu, diethyl zinc, etc. can be used as sources of Zn for cyclopropanation reaction. Diiodomethane and samarium mercury or samarium iodide can be combined to obtain many different samarium-containing olefin cyclopropanation reagents, all of which can react with allyl alcohol and enol. α,β-unsaturated esters and α,β-unsaturated amides can also be combined with samarium catalysis Diiodomethane undergoes cyclopropanation reaction (Formula 3)^[3]. The cyclopropanation reactions of zinc-containing reagents and samarium-containing reagents are directly affected by hydroxyl groups ^[4]. Treating diiodomethane with trialkyl aluminum (such as triisobutylaluminum) will also give the corresponding cyclopropane, which is a good complement to the zinc and samarium system. This reaction tends to react with independent alkenes, while It does not react with allyl alcohol (Formula 4)^[5].

‘ICH_{Nucleophilic addition of 2}‘ Methyl iodide prepared from samarium metal ^[6] can react with aldehydes, ketones and enones, and magnesium reagents can also be used For this reaction (Equation 5)^[7]. The aluminum reagent can also be used to replace the allyl alcohol hydroxyl group with iodomethyl, Et₃Al, Et₂AlCl, Et₂AlOEt All can participate in this reaction (such as equation 6)^[8].

(+)-trans-(2S,3S)-bis(diphenylphosphine)bicyclo[2.2.1]hept-5-ene

Nucleophilic addition of ‘I₂CH’ CH₂I₂ deprotonates under the action of a base After oxidation, I₂CHM derivatives are obtained. These compounds are more stable than the corresponding ICH₂M and can react with many electrophiles^[9]. Commonly used bases include Cy₂NLi, NaHMDS, LiHMDS and LDA. Allyl iodide is synthesized using I₂CHLi. First treat diiodomethane with LiHMDS, then add sulfone, and evaporate the water to obtain allyl iodide, but the selectivity is relatively poor (Formula 7)^[9].

Free radical addition Addition of ICH₂ fragments to α,β-unsaturated ketones in the presence of triethylborane Reaction to obtainγ-iodoketone (formula 8)^[10]. The intermediate boron enolate can be either hydrolyzed or alkylated.

Alkylation reaction The application of diiodomethane in alkylation is limited. ClCH₂I and ClCH₂Br are more prone to alkylation reactions than diiodomethane, but , diiodomethane can be used in cycloalkylation reactions. Diamine can react with diiodomethane. Slowly adding diiodomethane solution to the diamine solution can obtain a higher yield (Formula 9)^[11]. In the reaction with Pt as a catalyst, diiodomethane reacts with thiol to obtain dithiane^[12]. In addition, the in-situ generation of iodomethyllithium in the presence of diiodomethane and alkyl lithium can easily and quickly convert many carbonyl compounds into epoxides (Formula 10)^[13].

3. Used in organic synthesis and Separation of mixed minerals. ^[33]

glycerin

Published by BDMAEE on 2024-05-27 | Permalink

Glycerol structural formula

Structural formula

Business number	017W
Molecular formula	C3H8O3
Molecular weight	92.09
label	Glycerol, glycol, trihydroxypropane, 1,2,3-propanetriol, Glycerol, Glycol alcohol, 1,2,3-Propanetriol, Trihydroxypropane, automobile and aircraft fuel, antifreeze, hygroscopic agent, lubricants, Solvents and co-solvents, Aquasorb, carrier solvent, thickener, plasticizer, vehicle, alcohol compounds

Numbering system

CAS number:56-81-5

MDL number:MFCD00004722

EINECS number:200-289-5

RTECS number:MA8050000

BRN number:635685

PubChem number:24895092

Physical property data

1. Properties: Colorless and odorless viscous liquid with sweet taste.

2. Boiling point (ºC, 101.3kPa): 290, 182 (2666pa)

3. Melting point (ºC, pouring point): 20

4. Relative density (g/mL, 15/15ºC): 1.26526

5. Relative density (g/mL, 20/20ºC): 1.2613

6. Relative density (g/mL, 25/25ºC): 1.26170

7. Relative vapor density (g/mL, air=1): 3.1

8. Refractive index (15ºC): 1.47547

9. Refractive index (n20ºC): 1.4746

10. Refractive index (n25ºC): 1.4730

11. Viscosity (mPa·s, 20ºC): 243

12. Viscosity (mPa·s, 25ºC): 56.0

13. Viscosity (mPa·s, 30ºC): 18

14. Viscosity (mPa·s, 50ºC): 18

15. Flash point (ºC, closed): 177

16. Flash point (ºC): 523 (on Pt); 429 (on glass)

17. Heat of evaporation (KJ/mol, 55ºC): 88.17

18. Heat of evaporation (KJ/mol, b.p.): 61.09

19.Heat of formation (KJ/mol, 15ºC, liquid): 669.05

20. Heat of combustion (KJ/mol, 25ºC, liquid): 1656.42

21. Specific heat capacity (KJ/(kg·K), 15ºC): 2.46

22. Conductivity (S/m, 20ºC): 1.0×10-8

23. Thermal conductivity (W/(m·K)): 0.29

24. Vapor pressure (kPa, 125.5ºC): 0.13

25. Body expansion coefficient (K-1): 0.000615

26. Solubility: able to absorb hydrogen sulfide, hydrocyanic acid, and sulfur dioxide. It is miscible with water and ethanol. One part of this product can be dissolved in 11 parts of ethyl acetate and about 500 parts of ether. It is insoluble in benzene, carbon disulfide, chloroform, carbon tetrachloride, petroleum ether, chloroform and oil. It is easily dehydrated and loses water to form diglycerol and polyglycerol. Oxidation produces glyceraldehyde and glyceric acid, etc. Solidifies at 0°C to form flashing rhombic crystals. Polymerization occurs at temperatures around 150°C. Incompatible with anhydrous acetic anhydride, potassium permanganate, strong acids, corrosives, fatty amines, isocyanates, and oxidants.

27. Relative density (20℃, 4℃): 1.2613

28. Relative density (25℃, 4℃): 1.255130

29. Critical temperature (ºC): 576.85

30. Critical pressure (MPa): 7.5

31. Eccentricity factor: 1.320

32. Solubility parameter (J·cm-3)0.5: 34.315

33. van der Waals area (cm2·mol-1): 7.650×1010

34. van der Waals volume (cm3·mol-1): 51.360

Toxicological data

Toxicity Classification Poisoning
Acute toxicity: Oral – rat LD50: 26000 mg/kg; Oral – mouse LC50: 4090 mg/kg.
Irritation data: Skin – Rabbit 500 mg/24 hours Mild; Eyes – Rabbit 126 mg Mild.
It is non-toxic to humans when consumed. When used as a solvent, it can be oxidized into acrolein and become irritating. The LC50 of intravenous injection in mice is 7.56g/kg, and the maximum allowable concentration in the workplace is 10mg/m3.
Rat oral LD50: 20ml/kg; intravenous LD50: 4.4ml/kg. Store in a cool, dry place.

Ecological data

Has certain harm to water bodies. No pollution to the environment.

Molecular structure data

1. Molar refractive index: 20.51

2. Molar volume (cm3/mol): 70.9

3. Isotonic specific volume (90.2K): 199.0

4. Surface tension (dyne/cm): 61.9

5. Polarizability (10-24cm3): 8.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: None

6. Topological molecular polar surface area 60.7

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Colorless, transparent, odorless, viscous liquid with sweet taste and hygroscopicity. It is miscible with water, alcohols, amines and phenols in any proportion, and the aqueous solution is neutral. Soluble in 11 times of ethyl acetate and about 500 times of diethyl ether. Insoluble in benzene, chloroform, carbon tetrachloride, carbon disulfide, petroleum ether, oils, and long-chain fatty alcohols. It is flammable and can cause combustion and explosion when exposed to strong oxidants such as chromium dioxide and potassium chlorate. It is also a good solvent for many inorganic salts and gases. It is non-corrosive to metals and can be oxidized to acrolein when used as a solvent.

Chemical properties: esterification reaction with acid, such as esterification with phthalic acid to form alkyd resin. Transesterification occurs with esters. Reacts with hydrogen chloride to form chlorohydrins. There are two ways to dehydrate glycerol: intermolecular dehydration to obtain diglycerol and polyglycerol; intramolecular dehydration to obtain acrolein. Glycerol reacts with alkali to form alcoholate. Reacts with aldehydes and ketones to form acetals and ketals. Oxidation with dilute nitric acid produces glyceraldehyde and dihydroxyacetone; oxidation with periodic acid produces formic acid and formaldehyde. Contact with strong oxidants such as chromic anhydride, potassium chlorate or potassium permanganate can cause combustion or explosion. Glycerol can also play a role in nitration and acetylation.

2. Non-toxic. It is harmless even if the total amount of the dilute solution reaches 100g, and it is hydrolyzed and oxidized in the body to become a nutrient source. In animal experiments, it has the same anesthetic effect as alcohol when consumed in extremely large amounts.

3. Exists in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

4. Naturally found in tobacco, beer, wine, and cocoa.

StorageHow to save

1. Store in a clean and dry place and pay attention to sealed storage. Pay attention to moisture, water and heat protection, and it is strictly forbidden to mix with strong oxidants. Can be stored in tin-plated or stainless steel containers.

2. Packed in aluminum drums or galvanized iron drums or stored in phenolic resin-lined storage tanks. During storage and transportation, it must be protected from moisture, heat and water. It is prohibited to put glycerol together with strong oxidants (such as nitric acid, potassium permanganate, etc.). Store and transport according to general regulations on flammable chemicals.

Synthesis method

The industrial production methods of glycerol can be divided into two categories: the method using natural oils as raw materials, and the resulting glycerin is commonly known as natural glycerin; the synthesis method using propylene as raw materials, the obtained glycerin Commonly known as synthetic glycerol.

1. Production of natural glycerin. Before 1984, glycerin was all recovered from the by-products of animal and vegetable fat soap making. Until now, natural oils and fats are still the main raw materials for the production of glycerol. About 42% of the natural glycerin in the base comes from soap by-products, and 58% comes from fatty acid production. Saponification reaction of fats and oils in soap making industry. The saponification reaction product is divided into two layers: the upper layer mainly contains sodium salts of fatty acids (soap) and a small amount of glycerol, and the lower layer is waste alkali liquid, which is a dilute glycerol solution containing salts and sodium hydroxide, generally containing 9-16% of glycerol and inorganic salts. 8-20%. Grease reaction. Glycerin water (also called sweet water) obtained by hydrolysis of oil and fat has a higher glycerin content than soapmaking waste liquid, about 14-20%, and inorganic salts of 0-0.2%. In recent years, continuous high-pressure hydrolysis has been widely used. The reaction does not use a catalyst. The resulting sweet water generally does not contain inorganic acid, and the purification method is simpler than that of spent alkali. Whether it is soap-making waste liquid or glycerol water obtained by hydrolysis of oil, the amount of glycerol is not high, and they all contain various impurities. The production process of natural glycerin includes purification and concentration to obtain crude glycerol, as well as distillation, decolorization, and Deodorization refining process. This process is described in detail in some books and periodicals.

2. Production of synthetic glycerol The various pathways for synthesizing glycerin from propylene can be summarized into two major categories, namely chlorination and oxidation. Propylene chlorination method and propylene irregular acetic acid oxidation method are still used in industry.

(1) Propylene chlorination method This is the most important production method in synthetic glycerol. It includes four steps, namely high-temperature chlorination of propylene, hypochlorous acidification of chloropropene, Saponification of dichloropropanol and hydrolysis of epichlorohydrin. The hydrolysis of epichlorohydrin to glycerin is carried out at 150°C and 1.37MPa carbon dioxide pressure in an aqueous solution of 10% hydrogen oxide and 1% sodium carbonate to generate a glycerin aqueous solution containing sodium chloride with a glycerol content of 5-20%. After concentration, desalination and distillation, glycerin with a purity of more than 98% is obtained.

(2) Propylene peracetic acid oxidation method Propylene and peracetic acid react to synthesize propylene oxide, and propylene oxide isomerizes into alkene and propanol. The latter reacts with peracetic acid to generate glycidol (glycidol), which is finally hydrolyzed to glycerol. The production of peracetic acid does not require a catalyst. Acetaldehyde is oxidized with oxygen in the gas phase. Under normal pressure, 150-160°C, and a contact time of 24 seconds, the acetaldehyde conversion rate is 11% and the peracetic acid selectivity is 83%. The above-mentioned last two steps of reaction are carried out continuously in the reactive distillation tower with special structure. After the raw materials allyl alcohol and ethyl acetate solution containing peracetic acid are sent into the tower, the tower still is controlled at 60-70°C and 13-20kPa. The ethyl acetate solvent and water are evaporated from the top of the tower, and a glycerol aqueous solution is obtained from the tower still. This method has high selectivity and yield, uses peracetic acid as the oxidant, does not require a catalyst, has a fast reaction speed, and simplifies the process. The production of 1 ton of glycerin consumes 1.001t of allyl alcohol, 1.184t of peracetic acid, and 0.947t of acetic acid as a by-product. At present, the output of natural glycerin and synthetic glycerin accounts for almost 50% each, while the propylene chlorination method accounts for about 80% of Hezhi’s glycerol output. my country’s natural glycerin accounts for more than 90% of the total output.

3. Dilute the industrial grade glycerin with 1/2 the amount of distilled water. After stirring thoroughly, add activated carbon and heat to 60~70℃ for decolorization, and then vacuum Filter to ensure the filtrate is clear and transparent. Control the dripping speed, and add the filtrate into the column of the pre-processed mixture of 732 strong acid cation resin and 717 strong alkali anion and cation resin to adsorb and remove electrolytes and non-electrolyte impurities such as aldehydes, pigments, and esters in glycerol.
The glycerin solution after removing impurities is distilled under reduced pressure, and the vacuum degree is controlled to be above 93326Pa. The kettle temperature is between 106 and 108°C. After steaming out most of the water, the kettle temperature is raised to 120°C for rapid dehydration. When no water comes out, the heating is stopped. The materials in the kettle are the finished products.

Purpose

1. Glycerol is an important organic chemical raw material and is widely used in many sectors of the national economy. It is an excellent hygroscopic agent, antifreeze, lubricant, solvent and co-solvent. It is an important raw material for the production of polyester, explosives, medicine, etc. In the food industry, it can be used as a water-retaining agent (for bread and cakes), a carrier solvent (for spices, pigments, and non-water-soluble preservatives), a thickener (for beverages, wine preparation, etc.), and a plasticizer. Agent(�(used in candies, desserts, meat products, etc.); can be used as a color carrier in colored foods. Glycerin is also used as a lubricant in food processing and packaging machinery. Commonly used as softeners, viscosity improvers and solvents in pharmaceutical and cosmetic manufacturing. Among polymer materials, glycerol is often used as a raw material for the production of polyurethane foam, polyether, etc. It is an important raw material for the production of alkyd resin and celluloid, and is especially used in large quantities in the manufacture of alkyd resin paint. It is also widely used in tobacco industry, ceramic industry, leather industry, wood industry and photography. and used as automobile and aircraft fuel and as antifreeze in oil fields.

2. Used as analytical reagent and gas chromatography stationary solution. Measure boron complexing agent. Used as solvents, lubricants, in the formulation of cosmetics and in the pharmaceutical industry.

3. Used as a toughening agent for polyvinyl alcohol and starch adhesives, and also used in the manufacture of unsaturated polyester resin, alkyd resin, polyester, glycerin epoxy resin, etc. As an important organic chemical raw material, it is widely used in military, food, pharmaceutical, daily chemical and other industries, with more than 1,700 uses. Defense industry: Nitroglycerin produced by the reaction of glycerin and nitric acid is an extremely sensitive explosive. Glycerin is also used as an antifreeze in aircraft fuel. Food industry: used as solvent, hygroscopic agent and color vehicle. In flavored and colored foods, glycerin helps shape the food due to its viscosity. In the rapid freezing of food, glycerin can be used as a heat transfer medium in direct contact with the food. Glycerin is also a lubricant for food processing and packaging machinery. In addition, the application of polyglycerol and polyglyceryl esters in the manufacture of crispy foods and margarine is increasing year by year. Pharmaceutical industry: used as softener, viscosity improver and solvent. Glycerol can be used as a sedative, nitroglycerin is a vasodilator in coronary spasm, etc. Daily chemical industry: additives for cosmetics, toothpaste, food flavors, anti-drying agent for tobacco. Plastic industry: used as starting agent in polyurethane foam production. Textile printing and dyeing industry: used as lubricant, moisture absorbent, anti-shrink and anti-wrinkle treatment agent, diffusing agent, penetrating agent, etc. In addition, glycerol is widely used in ceramics, photography, leather and wood industries.

4. This product is used in stainless steel polishing solution, trivalent chromium plating solution and chemical copper plating, etc.
In cyanide zinc plating, it can make the coating smooth and delicate, improve cathodic polarization, and also make the coating bright. Glycerol and triethanolamine can be used for bright nickel plating at room temperature in a certain proportion.

methylene chloride

Published by BDMAEE on 2024-05-27 | Permalink

Dichloromethane structural formula

Structural formula

Business number	01HZ
Molecular formula	CH2Cl2
Molecular weight	85
label	dichloromethylene, methylene chloride, Methylene dichloride, Methylene dichloride, DCM

Numbering system

CAS number:75-09-2

MDL number:MFCD00000881

EINECS number:200-838-9

RTECS number:PA8050000

BRN number:1730800

PubChem number:24856423

Physical property data

1. Properties: colorless and transparent liquid with aromatic odor. ^[1]

2. Melting point (℃): -95^[2]

3. Boiling point (℃): 39.8^[3]

4. Relative density (water = 1): 1.33^[4]

5. Relative vapor Density (air=1): 2.93^[5]

6. Saturated vapor pressure (kPa): 46.5 (20℃)^[6]

7. Heat of combustion (kJ/mol): -604.9^[7]

8. Critical temperature (℃): 237^[8]

9. Critical pressure (MPa): 6.08^[9]

10. Octanol/water partition coefficient: 1.25^[10]

11. Flash point (℃): -4^[11]

12. Ignition temperature (℃): 556^[12]

13. Explosion upper limit (%): 22^[13]

14. Explosion lower limit (% ): 14^[14]

15. Solubility: Slightly soluble in water, soluble in ethanol and ether. ^[15]

16. Viscosity (mPa·s, 20ºC): 0.425

17. Relative density (25℃, 4℃): 1.3162

18. Ignition point (ºC): 662

19. Heat of evaporation (KJ/mol, b.p.): 329.5

20. Heat of fusion (KJ/mol) : 4.187

21. Heat of formation (KJ/mol, 25ºC, liquid): 121.54

22. Heat of combustion (KJ/kg, 25ºC, liquid): 558.27

23. Specific heat capacity (KJ/(kg·K), 20ºC): 0.992

24. Electrical conductivity (S/m, 25ºC): 4.3×10^-11

25. Vapor pressure (kPa, 0ºC): 19.7

26. Vapor pressure (kPa, 10ºC): 30.6

27. Vapor pressure (kPa, 20ºC): 46.5

28. Vapor pressure (kPa, 30ºC): 68.2

29. Vapor pressure (kPa, 35ºC): 80.00

30. Body Expansion coefficient (K^-1, 10~40ºC, liquid): 0.00137

31. Refractive index at room temperature (n²⁵): 1.4213

32. Eccentricity factor: 0.192

33. Lennard-Jones parameter (A): 9.951

34. Lennard-Jones parameter (K): 150.5

35. Solubility parameter (J·cm^-3)^0.5: 20.378

36.van der Waals area (cm²·mol^-1): 4.990×10⁹

37. van der Waals volume (cm³ sup>·mol^-1): 34.710

38. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -95.4

39. Gas phase standard entropy (J·mol^-1·K^-1): 270.44

40. Gas phase standard generation Free energy (kJ·mol^-1): -68.8

41. Gas phase standard hot melt (J·mol^-1·K^-1): 50.88

42. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -124.26

43. Liquid phase standard entropy (J·mol^-1·K^-1): 178.7

44. Liquid phase standard free energy of formation (kJ·mol^-1): -70.42

45. Liquid phase standard hot melt (J·mol^-1·K^-1): 100.0

Toxicological data

1. Acute toxicity^[16]

LD50: 1600~2000mg/kg (rat oral )

LC50: 88000mg/m³ (rat inhalation, 1/2h)

2. Irritation^[17]

Rabbit transdermal: 810mg (24h), severe stimulation.

Rabbit eye: 162mg, moderate irritation.

3. Subacute and chronic toxicity^[18]

Rat inhalation 4.69g /m³, 8 hours a day, 75 days in total, no pathological changes. As exposure time increased, there was mild liver atrophy, steatosis, and cellular infiltration.

4. Mutagenicity^[19] Microbial mutagenicity: Salmonella typhimurium 5700ppm. DNA inhibition: human fibroblasts 5000ppm (1h) (continuous). DNA damage: Hamster ovary 3000ppm. Sister chromatid exchange: hamster lung 5000ppm (1h) (continuous)

5. Teratogenicity^[20] Rats were given the lowest toxic dose (TCLo) of 1250ppm (7h) by inhalation 6 to 15 days after pregnancy, causing developmental malformations in the musculoskeletal system and genitourinary system.

6. Carcinogenicity^[21] IARC Carcinogenicity Comment: G2B, suspected human carcinogen.

7. Others^[22] The lowest inhalation toxic concentration for rats (TCLo): 1250ppm (7h) (pregnant 6~15 days), causing abnormal musculoskeletal development and abnormal development of the genitourinary system.

Ecological data

1. Ecotoxicity^[23]

LC50: 193mg/L (96h) (fathead minnow , dynamic); 310mg/L (96h) (fathead minnow, static); 200~250mg/L (96h) (bluegill, static); 224mg/L (48h) (water fleas); 256mg/L ( 96h) (sugar shrimp)

2. Biodegradability^[24]

Good Aerobic biodegradation (h): 168~672

Anaerobic biodegradation (h): 672~2688

3. Non-biodegradability^[25]

Photolysis maximum light absorption wavelength range (nm): 220~250

Photooxidation half-life in air – high (h): 458~4584

First-grade hydrolysis half-life (h): 704a

4. Other harmful effects^[26] This substance is harmful to the environment and has an accumulation effect in groundwater. Special attention should be paid to aquatic life. Attention should also be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 16.38

2. Molar volume (cm³/mol): 67.8

3. Isotonic specific volume (90.2K ): 148.8

4. Surface tension (dyne/cm): 23.1

5. Polarizability: 6.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Topological molecular polar surface area (TPSA): 0

6. Number of heavy atoms: 3

7. Surface charge: 0

8. Complexity: 2.8

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 0

11. The number of uncertain atomic stereocenters: 0

12. The number of determined chemical bond stereocenters: 0

13. Uncertain chemical bond stereocenters Number of structural centers: 0

14. Number of covalent bond units: 1

Properties and stability

1. It has very little toxicity and recovers quickly after poisoning, so it can be used as an anesthetic. Irritating to skin and mucous membranes. Oral LD50 in young adult rats: 1.6mL/kg. The maximum allowable concentration in the air is 500×10^-6. Gas masks should be worn during operation. When poisoning is discovered, leave the scene immediately and receive symptomatic treatment. The smallest among the chlorides of methane. The vapor is highly anesthetic, and inhaling large amounts can cause acute poisoning, with symptoms such as nasal pain, headache, and vomiting. Chronic poisoning can cause dizziness, fatigue, loss of appetite, impaired hematopoietic function, and reduced red blood cells. Liquid methylene chloride can cause dermatitis when it comes into contact with the skin. Rats died after inhaling vapor with a concentration of 90.5g/m3 for 90 minutes. The olfactory threshold concentration is 522mg/m3, and the maximum allowable concentration in the workplace is 1740mg/m3.

2. Stability^[27] Stable

3. Incompatible substances^[28] Alkali metals, aluminum

4. Conditions to avoid contact ^[29] Light, humid air

5. Polymerization hazard^[30] No polymerization

6. Decomposition products^[31] Hydrogen chloride, phosgene

Storage method

Storage Precautions^[32]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. Keep container tightly sealed. Should be stored separately from alkali metals and food chemicals, and avoidMixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Methane chlorination method: After mixing methane, chlorine and circulating gas, they are sent to the reactor for thermal chlorination reaction at 380~400°C. After the gas reaction product is cooled to 70-80°C by the cooler, it is sent to the hydrogen chloride absorption tower, where the hydrogen chloride in the gas product is absorbed and removed with water, and then sent to the alkali washing tower, where it is neutralized with alkali liquid to remove residual hydrochloric acid and free chlorine. The purified gas product is compressed, cooled, and condensed into crude chloride. The crude chloride is sent to the distillation process, and methyl chloride, methylene chloride and chloroform are steamed out through each distillation tower. Except for a part of the non-condensable gas that is vented, the rest is mixed with new materials for recycling. The controlled operating conditions are reaction temperature 400-420°C, ingredient ratio CH4:Cl2=4:1, and products based on methylene chloride can be obtained.

2. Methanol ammoniation method: After the methanol is gasified in the gasifier, it is mixed with the hydrogen chloride separated in the subsequent reaction, and then passed through the catalyst alumina or suboxone chloride or zinc chloride with activated carbon or pumice as the carrier. Phosphoric acid supported on the activated carbon can also be used as the catalyst. , react in a hydrochlorinator at 350°C to generate methyl chloride. The gaseous reaction product is washed with cold water and sodium hydroxide solution in a water washing tower or an alkali washing tower respectively. After removing unreacted methanol and hydrogen chloride, it is sent to the dehydrogenation tower and washed again with sulfuric acid to remove the dimethyl ether and dimethyl ether generated during the reaction. water to obtain methyl chloride. Methyl chloride reacts with chlorine at 410 to 420°C to produce dichloromethane and chloroform, as well as a small amount of carbon tetrachloride. After quenching, it is divided into a liquid phase containing dichloroethane and a gas phase containing uncondensed hydrogen chloride, unreacted methyl chloride, and chlorine. The gas phase is separated to separate hydrogen chloride, methyl chloride and chlorine for recycling. The liquid phase is first sent to the absorption tower and washed with dilute alkali and water to remove carbon tetrachloride, and then sent to the rectification tower to obtain dichloromethane and chloroform respectively through azeotropic distillation and rectification.

3. Methyl chloride chloride Methane chlorination has two processes: photochlorination and thermal chlorination.
Photochlorination is the reaction of methyl chloride and chlorine under 4000kW light. The reaction product is washed with alkali, compressed, condensed, dried and distilled to obtain the finished product.
Thermal chlorination is to mix methyl chloride and chlorine gas according to (2~2.5):1 (mass), and react at a reaction temperature of 400°C and a reaction pressure of 0.2MPa. The reaction product is washed with water, alkali washed, compressed, condensed, dried and distilled to obtain the finished product.

4. Use industrial methylene chloride as raw material , wash several times with concentrated sulfuric acid 1/8 to 1/10 of the raw material volume until the acid layer is colorless, then wash once with 5% sodium hydroxide solution, the dosage is 1/5 of the raw material volume, and wash twice with water. Then it is dried with anhydrous calcium chloride, the clear liquid is sucked out and then distilled, and the middle fraction is collected to obtain pure methylene chloride.

Purpose

1. In addition to being used in organic synthesis, this product is also widely used as a solvent in cellulose acetate film forming, cellulose triacetate spinning, petroleum dewaxing, aerosols and the production of antibiotics, vitamins and steroids. As well as cleaning, degreasing and release agents for metal surface paint layers.

2. Used for grain fumigation and refrigeration of low-pressure freezers and air-conditioning devices. It is used as an auxiliary blowing agent in the production of polyether urethane foam and as a blowing agent for extruded polysulfone foam.

3. Used as solvent, extraction agent and mutagen. For plant genetic research.

4. It has good dissolving power. It is a low-toxic, non-flammable and low-boiling point solvent among commonly used industrial solvents. It has good dissolving power for many resins, paraffin and fats. Mainly used as paint stripper, petroleum dewaxing solvent, extractant for thermally unstable substances, extractant for lanolin from wool and edible oil from coconut, and solvent for cellulose triacetate film film. It is also widely used in the manufacturing and processing of acetate fiber and vinyl chloride fiber, as well as the manufacturing of fire extinguishing agents, refrigerants, methenamine, etc.

5. Used in the electronics industry. Commonly used as a cleaning and degreasing agent.

6. Because it has an extremely low boiling point and is a flame-retardant solvent, it is widely used. In addition to being used as a cleaning solvent for aircraft engines, precision machinery, etc., it can also be used as a stripper for coatings. It can also be properly mixed with other solvents and used in various industrial cleanings.

7. It is also used as an ethyl fiber solvent, dental local anesthetic, refrigerant and fire extinguishing agent. It is a commonly used eluent for chromatographic separation and a common solvent for extraction separation.

8. Used as a solvent in the resin and plastic industry. ^[33]

Carvyl acetate

Published by BDMAEE on 2024-05-23 | Permalink

Carvyl acetate structural formula

Structural formula

Business number	02C5
Molecular formula	C12H18O2
Molecular weight	194.27
label	2-Methyl-5-(2-propenyl)-2-cyclohexen-1-ol acetate, 2-methyl-5-(2-propenyl)-2-cyclohexenyl-1-ol acetate, artificial flavors

Numbering system

CAS number:97-42-7

MDL number:MFCD00001559

EINECS number:202-580-2

RTECS number:OS8500000

BRN number:2330666

PubChem number:24900950

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.972

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 115-116

6. Boiling point (ºC, 0.10mmHg): 77-79

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturation Vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% ,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H.

2. Acute toxicity: Rat oral LD50 and rabbit skin LD50 values are >5g/kg.

3. One day after applying the product on rabbit skin under closed conditions, erythema lasting for one day was observed. If a 4% concentration petroleum jelly preparation is used in a closed skin contact test on humans, no irritation will be observed after two days. The same dose has been tested to the maximum extent on humans and there is no allergic reaction.

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 56.59

2. Molar volume (cm³/mol): 201.0

3. etc. Zhangratong (90.2K): 471.8

4. Surface tension (dyne/cm): 30.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 22.43

ComputationalLearn data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 276

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Colorless oily liquid.

It has a refreshing and sweet floral fragrance, with a refreshing feeling and a permeable aroma. Like propionate, it has been widely used more than 60 years ago In the formulas of various flavors.

Storage method

Store in a cool and ventilated place.

Synthesis method

Carve alcohol obtained by oxidation of limonene or reduction of carvone is obtained by acetylation.

Purpose

The ester structure has a softer aroma than carvone, and also has an herbal aroma, so it can be used in candies, chewing gums, baked goods, cold drinks, etc., and can be used as spearmint in daily chemical essences. It is used as a modifier, synergist, and harmonizer for fragrance, mint, and certain floral fragrances.

Ethyl mercaptan

Published by BDMAEE on 2024-05-23 | Permalink

Ethanethiol Structural Formula

Structural formula

Business number	01HY
Molecular formula	C2H6S
Molecular weight	62.13
label	Ethyl sulfide; ethyl mercapto;, Ethanethiol, Ethyl thioalcohol, aliphatic sulfur compounds, Alcohols

Numbering system

CAS number:75-08-1

MDL number:MFCD00004887

EINECS number:200-837-3

RTECS number:KI9265000

BRN number:773638

PubChem number:24855097

Physical property data

1. Properties: Colorless and volatile liquid with a strong and unpleasant odor.

2. Density (g/mL, 25/4℃): 0.8315

3. Relative vapor density (g/mL, air=1): 2.14

4. Melting point (ºC): -147.89

5. Boiling point (ºC, normal pressure): 35

6. Refractive index (20ºC): 1.4310

7. Flash point (ºC): -45

8. Viscosity (mPa·s, 20ºC): 0.293

9. Fire point (ºC): 299

10. Critical temperature (ºC): 225.5

11. Critical pressure (KPa): 5.32

12. Vapor pressure (kPa, 20ºC): 58.928

13. Explosion upper limit (%, V/V): 18.2

14. Explosion lower limit (%, V/V): 2.8

15. Solubility: Slightly soluble Slightly soluble in water, the solubility in water is 1.5% (weight ratio) at 20°C, and it can dissolve 6.76g per liter of water at 25°C. It can form hydrates with water, and the hydrates will crystallize when the temperature is lower than 10℃. Easily soluble in alkaline water and organic solvents such as ethanol and ether.

Toxicological data

This product is highly toxic. Inhalation of large amounts will cause lowered blood pressure, difficulty breathing, and symptoms such as vomiting, diarrhea, and hematuria. Extremely toxic to aquatic life. May cause adverse consequences for the aquatic environment.

Ecological data

None

Molecular structure data

1. Molar refractive index: 19.21

2. Molar volume (cm³/mol): 75.5

3. Isotonic specific volume (90.2K ): 163.5

4. Surface tension (dyne/cm): 21.9

5. Polarizability (10^-24cm³): 7.61

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6.Topological molecular polar surface area (TPSA): 0

7, Number of heavy atoms: 3

8, Surface charge: 0

9, Complexity: 2.8

10. The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. This product is highly toxic and can cause a drop in blood pressure and difficulty breathing in dogs at levels below 1%. Inhalation of large amounts by the human body can cause lowered blood pressure, difficulty breathing, and symptoms such as vomiting, diarrhea, and hematuria. Those with mild symptoms can gradually recover if they leave the scene in time; those with severe symptoms can be sent to the hospital for treatment immediately. The maximum allowable concentration in the air is 0.5×10^-6. The production equipment should be sealed, the operation site should be forced to ventilate, and the operators should wear protective equipment.

2. Exist in smoke.
　

Storage method

1. Store sealed in a cool, dry and ventilated place. Store and transport according to regulations for flammable and toxic substances.

2. This product is generally used as an intermediate and is not sold as a commodity.

Synthesis method

1. Obtained from the reaction of sodium ethyl sulfate and sodium hydrosulfide. The sodium ethyl sulfate used in this method is prepared from absolute ethanol and fuming sulfuric acid. The total yield is 60%-65% (based on absolute ethanol). This method is relatively mature in China, but its disadvantages are long route, low yield, and high requirements for raw materials.

2. Obtained from the reaction of ethyl chloride and sodium hydrosulfide. The yield can reach more than 80% (based on chloroethanol).

3. Made of ethanol (or ethylene ) and hydrogen sulfide through gas phase catalytic reaction. The reaction is carried out under normal pressure. The catalyst uses activated alumina as a carrier and is impregnated with tungstic acid or sodium tungstate. The reaction temperature is 360-380°C. The yield of ethyl mercaptan (calculated as ethanol) can reach 70%-79%. 4. Laboratory preparation can be made from the reaction of thiourea and ethyl bromide.

4.Use thiourea and ethyl bromide as raw materials, heat and reflux in the solvent methanol for 3 to 4 hours. After the reaction is completed, recover the methanol, and then add 10% sodium hydroxide , continue to reflux for 4 hours, then cool to 5°C, slowly add 1:2 dilute sulfuric acid for acidification, and evaporate ethyl mercaptan under constant stirring. The reaction process is:

The crude ethyl mercaptan obtained is first washed with water to remove sodium hydroxide and sulfuric acid, then dried with anhydrous sodium sulfate to remove water, and finally fractionated and collected at 34-37°C The fraction is the finished product.
5. Using ethanol (or ethylene) and hydrogen sulfide gas as raw materials, the ratio is 1:3 (molar ratio), in the presence of activated alumina catalyst impregnated with tungstic acid (or sodium tungstate) Carry out the reaction and control the appropriate feeding rate [130g ethanol/(L catalyst·h)], the reaction temperature is 360~380℃, and the reaction pressure is normal pressure:

Excess sulfidation during the reaction Hydrogen gas can be recycled. The product ethyl mercaptan generated by the reaction should be captured at low temperature by freezing. After drying to remove the water, it can be fractionated and the 34-37°C fraction can be collected.

Purpose

1. Ethyl mercaptan is an important pesticide intermediate, used in the production of organophosphorus pesticides isopropylphos, phorate, acetate, systemic phosphorus, methyl systemic phosphorus, etc. It can also be used to produce antibacterial agent 401. When the concentration of ethyl mercaptan in the air is only one part per 50 billion, its odor can be detected, so it can be used as a warning agent and odorizer for natural gas and petroleum gas (the odor is detected at a concentration of 0.00019 mg/L can be smelled). Ethyl mercaptan can also be used in organic synthesis such as medicine.

2.Used in organic synthesis. Used as antioxidant, natural gas and petroleum gas warning agent.

Chloramphenicol

Published by BDMAEE on 2024-05-23 | Permalink

Chloramphenicol structural formula

Structural formula

Business number	017V
Molecular formula	C11H12Cl2N2O5
Molecular weight	323.14
label	levomycin, 2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide, fungicides, Genetic engineering research reagents

Numbering system

CAS number:56-75-7

MDL number:MFCD00078159

EINECS number:200-287-4

RTECS number:AB6825000

BRN number:2225532

PubChem number:24892250

Physical property data

1. Character: white or slightly yellow Green needle-like crystals.

2. Density ( g/mL,25/4℃) ： 1.474

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC): 150.5-151.5℃(149.7-150.7℃). Can sublimate under high vacuum.

5. Boiling point ( ºC,Normal pressure): Undetermined

6. Boiling point ( ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): 19.5° (c=6, EtOH) .

10. Autoignition point or ignition temperature (ºC): Not OK

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/ V): Undetermined

18. Lower explosion limit (%,V/V): Not OK

19. Solubility: Slightly soluble in Water (2.5mg/ml, 25℃) , slightly soluble in propylene glycol (150.8mg/ml), easily soluble in methanol, ethanol, butanol, ethyl acetate, acetone, insoluble in ether, benzene, petroleum ether and vegetable oil.

Toxicological data

None

Ecological data

None

Molecular structure data

1, Molar refractive index:72.55

2. Molar volume (m³/mol):208.8

3. isotonic specific volume (90.2K):595.5

4. Surface Tension (dyne/cm):66.1

5. Polarizability（10^-24cm³): 28.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 115

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 342

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be stored in a sealed, cool place away from light.

Synthesis method

Countries around the world have conducted a large number of studies on the production methods of chloramphenicol, which can be summarized as follows: (1) Yes Nitroacetophenone method; (2 ) styrene method; (3) Cinnamyl alcohol method; (4) p-nitrocinnamic alcohol method; (5) p-Nitrobenzaldehyde method. my country adopts the p-nitroacetophenone method, which obtains chloramphenicol from ethylbenzene through nitration; oxidation; bromination; salt formation; hydrolysis; acetylation; addition; reduction; decomposition; separation; and dichloroacetylation. .

Purpose

Broad-spectrum antibacterial antibiotics, used to treat typhoid fever and paratyphoid fever It is the drug of choice and one of the most effective drugs in the treatment of anaerobic bacterial infections. It is also used in the treatment of various infectious diseases caused by sensitive microorganisms. Due to serious adverse reactions, it is used less and less.

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