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Trimethylchlorosilane

Published by BDMAEE on 2024-06-11 | Permalink

Trimethylchlorosilane structural formula

Structural formula

Business number	01K2
Molecular formula	C3H9ClSi
Molecular weight	108.64
label	Trimethylsilane chloride, Trimethylmonochlorosilane, Monochlorotrimethylsilane, Trimethylsilyl chloride, Chlorotrimethylsilane, TMSCl, Dow Corning® Z-1224, TMCS, Trimethylchlorosilane, Trimethylsilyl chloride, Cholrotrimethylsilane, Elemental organic compounds

Numbering system

CAS number:75-77-4

MDL number:MFCD00000502

EINECS number:200-900-5

RTECS number:VV2710000

BRN number:1209232

PubChem number:24892952

Physical property data

1. Properties: colorless to light yellow transparent liquid with pungent odor. ^[18]

2. Melting point (℃): -57.7^[19]

3. Boiling point (℃): 57^[20]

4. Relative density (water = 1): 0.85^[21]

5. Relative vapor Density (air=1): 3.8^[22]

6. Saturated vapor pressure (kPa): 26.7 (20℃)^[23]

7. Critical pressure (MPa): 3.36^[24]

8. Octanol/water partition coefficient: 2.48^[25] sup>

9. Flash point (℃): -18 (OC) ^[26]

10. Ignition temperature (℃): 395^[27]

11. Explosion upper limit (%): 6^[28]

12. Explosion lower limit (%): 1.8^[29]

13. Solubility: soluble in benzene, methanol, ether, and perchlorethylene. ^[30]

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500μL; severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 5 μL; severity of reaction: moderate.

2. Acute toxicity: Oral LD50 in rats: 5660μL/kg; Inhaled LCLo in mice: 100mg/m³; Intraperitoneal LCLo in mice: 750mg/kg; Rabbit skin contact LD50: 1780μL/kg;

3. Chronic toxicity/carcinogenicity mice Intraperitoneal TCLo: 1000mg/kg/I;

4. Mutagenic microbial mice Salmonella typhi mutation: 1mg/plate;

5. Acute toxicity ^[31] LD50: 5660μl (4811mg)/kg (rat oral) ; 1780μl (1513mg)/kg (rabbit transdermal)

6. Irritation ^[32]

Rabbit transdermal Peel: 500μl, moderate irritation.

Rabbit eye: 5μl, moderate irritation.

7. Mutagenicity ^[33] Microbial mutagenicity: Salmonella typhimurium 1mg/dish.

Ecological data

Slightly hazardous to water, avoid contact of undiluted or large quantities of product with groundwater, waterways or sewage systems.

Molecular structure data

1. Molar refractive index: 29.51

2. Molar volume (cm³/mol): 125.1

3. Isotonic specific volume (90.2K ): 249.1

4. Surface tension (dyne/cm): 15.6

5. Polarizability (10-24cm³): 11.70 p>

Compute chemical data

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

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: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 28.4

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

1. Stability^[34] Stable

2. Incompatible substances^[35] Strong acid, strong alkali, water

3. Conditions to avoid contact^[36] Humid air

4. Polymerization hazard^[37] No polymerization

5. Decomposition products^[38] Hydrogen chloride

Storage method

Storage Precautions^[39] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. They should be stored separately from acids, alkalis, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Methyl chloride and silicon powder are directly synthesized in the next step catalyzed by cuprous chloride to generate a methylchlorosilane mixture, which can be purified by distillation to obtain trimethylchlorosilane and other monomers. Laboratory preparation can be made by reacting tetramethylsilane with acetyl chloride in the presence of aluminum trichloride.

2. Stir crude (or industrial product) trimethylchlorosilane with aluminum trichloride, aluminum tribromide or ferric hydroxide at 60°C for 10 minutes, and then distill to obtain pure product.

3. Methyl chloride and silicon powder are synthesized in one step at high temperatures above 300 to 550°C in the presence of cuprous chloride catalyst. The resulting methylchlorosilane mixture is purified by distillation to obtain trimethylchlorosilane.

4. Connect the 17.5g quad Methylsilane was quickly added to 26.5g of purified aluminum trichloride cooled in an ice-salt bath. While stirring, 16ml of acetyl chloride was added dropwise.
The dripping speed of acetyl chloride is preferably to maintain appropriate reflux. The dripping process is completed in 40 minutes. After the dripping is completed, the reaction is stirred for 1 hour and 20.8g of trimethylchlorosilane can be obtained by distillation. The response is:

Purpose

1. Used as an intermediate, hydrophobic agent, and analytical reagent in the manufacture of silicone oil.

2. Used as a gas chromatography derivatization reagent for the silanization of unhindered hydroxyl, amino and carboxyl groups. Also used in organic synthesis.

3. Silanization reagents for hydroxyl, amino and carbonyl groups. Used to prepare its volatile derivatives for gas chromatography analysis. Ketol condensation of esters, condensation cyclization of α and ω monodioic acid esters, and acylation of malonate esters. Isosimilar acid esters are prepared from urethane. Preparation of enol silane ethers from carbonyl compounds. Preparation of enamines from ketones. Reductive silylation of aromatic rings, etc.

4. Trimethylchlorosilane is mostly used to synthesize silicon ether compounds and vinyl silane. It can also be used as a protective group for hydroxyl-containing compounds such as alcohols. In addition, it is also used in the synthesis of tert-butoxycarbonyl ( BOC) and other deprotection reactions.

As a protective group An important application of trimethylchlorosilane is as alcohols^[1] and phenols^[2], terminal alkyne ^[3,4], etc., react to form compounds containing trimethylsilyl groups. In the reaction with alcohol compounds, TMSCl generates silicon ether compounds under the action of bases such as triethylamine, DMAP, etc. This method can be used to protect the alcoholic hydroxyl groups in primary, secondary, and tertiary alcohols (Formula 1)^{[ 1]}.

Under similar conditions, TMSCl also It can react with ketone compounds to generate enol ether compounds (formula 2)^[5~7]. Trimethylsilyl is easily removed under the action of acid.

For terminal alkynes, in Under the action of lithium, zinc reagents, etc., terminal alkynes can directly interact with TMSCl to generate silane compounds (formula 3)^[3,4].

Under the action of strong alkali, TMSCl It is also possible to introduce a trimethylsilyl group (formula 4)^[8] on the aromatic ring.

Addition reaction With the participation of transition metal catalysts or triphenylphosphine, etc., epoxy compounds can directly react with TMSCl The reaction is ring-opening, and the product is an O-end-protected silicon ether compound. After removing the silicon group, an alcohol compound (formula 5) ^[9,10] can be obtained.

TMSCl can also be used with α,β-unsaturated carbonyl compounds undergo 1,4-conjugate addition reaction (Formula 6)^[11~14]. p>

Elimination reaction In the presence of TMSCl and a catalyst, epoxides or allyl alcohol derivatives can undergo deoxygenation reactions to generate carbon-carbon double bond compounds (formula 7)^[15,16]

Formation of silyl vinyl accumulated dienes Under the action of transition metal catalysts, alkenes and alkynes can couple with TMSCl to generate accumulated dienes, which can be further oxidized to α, β -Unsaturated ketone (Formula 8)^[17]

5. Used as an intermediate, hydrophobic agent, and analytical reagent in the manufacture of silicone oil. ^[40]

2-furfural

Published by BDMAEE on 2024-06-11 | Permalink

2-Furfural Structural Formula

Structural formula

Business number	02D2
Molecular formula	C5H4O2
Molecular weight	96.09
label	2-Furancarbaldehyde, α-furancarbaldehyde, Gluten creates ant oil, Pyroviscosity aldehyde, Furan formaldehyde, 2-Formylofuran, 2-Furancarboxaldhyde, Furfurol, Pyromucic aldehyde, Furfural, Extracting agent, Multifunctional solvents, heterocyclic compounds, organic insulating materials, synthetic raw materials, Intermediates

Numbering system

CAS number:98-01-1

MDL number:MFCD00003229

EINECS number:202-627-7

RTECS number:LT7000000

BRN number:105755

PubChem ID:None

Physical property data

1. Properties: colorless to yellow oily liquid with almond-like odor. ^[1]

2. Melting point (℃): -36.5^[2]

3. Boiling point (℃): 161.8^[3]

4. Relative density (water = 1): 1.16^[4]

5. Relative vapor Density (air=1): 3.31^[5]

6. Saturated vapor pressure (kPa): 0.27 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2338.7^[7]

8. Critical pressure (MPa): 5.5^[8]

9. Octanol/water partition coefficient: 0.41~0.69^[9]

10. Flash point (℃): 60 ( CC)^[10]

11. Ignition temperature (℃): 315^[11]

12. Explosion limit (%): 19.3^[12]

13. Lower explosion limit (%): 2.1^[13]

14. Solubility: Slightly soluble in cold water, soluble in hot water, ethanol, ether, and benzene. ^[14]

15. Refractive index (20ºC): 1.52608

16. Refractive index (25ºC): 1.52345

17 .Ignition point (ºC): 490

18. Heat of evaporation (KJ/mol): 43.25

19. Heat of fusion (KJ/mol): 14.36

20. Specific heat capacity (KJ/(kg·K), 25ºC, constant pressure): 1.64

21. Solubility parameter (J·cm^-3)^0.5：23.644

22. van der Waals area (cm²·mol^-1): 6.120×10⁹

23. van der Waals volume (cm³·mol^-1): 47.260

24. Gas phase standard Heat of combustion (enthalpy) (kJ·mol^-1): -2388.2

25. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -151.0

26. Gas phase standard entropy (J·mol^-1·K^-1): 333.29

27. Gas phase standard free energy of formation (kJ·mol^-1): -102.9

28. Liquid phase standard combustion heat (enthalpy) (kJ·mol^{– 1}): -2337.6

29. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -201.6

30. Liquid phase standard entropy (J·mol^-1·K^-1): 217.99

31. Liquid phase standard formation free energy (kJ·mol^{– 1}): -119.1

32. Liquid phase standard hot melt (J·mol^-1·K^-1): 169.0

Toxicological data

1. Acute toxicity: mouse oral LC50: 425 mg/kg; rat inhalation LD50: 601mg/m3, 4 hours; mouse abdominal LC50: 1490 mg/kg; dog oral LD50: 2300mg/kg; Guinea pig oral 541.7mg/kg;

2. Acute toxicity^[15]

LD50: 65mg/kg (rat oral)

LC50: 175ppm (rat inhalation, 6h)

3. Irritation^{[16 ]}

Rabbit transdermal: 500mg (24h), moderate irritation.

Rabbit eye: 20mg (24h), severe irritation.

4. Subacute and chronic toxicity^[17] Dog inhalation 507mg/m³, 6 hours a day, 5 days a week, for a total of 4 weeks, resulting in hepatic steatosis.

5. Mutagenicity^[18] Microbial mutagenicity: Salmonella typhimurium 8094μg/dish. Cytogenetic analysis: hamster ovary 2500 μmol/L. DNA inhibition: human HeLa cells 3mmol/L. Sister chromatid exchange: human lymphocytes 70 μmol/L. Unprogrammed DNA synthesis: human liver 2nmol/L (24h).

6. Carcinogenicity^[19] IARC Carcinogenicity Comment: G3, insufficient evidence of carcinogenicity to humans and animals .

Ecological data

1. Ecotoxicity^[20]

LC50: 24~32mg/L (96h) (fish )

IC50: 2.7~31mg/L (72h) (algae)

2. Biodegradability^[21] MITI-I test, initial concentration 100ppm, sludge concentration 30ppm, 93.5% degradation after 2 weeks.

3. Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 25.30

2. Molar volume (cm³/mol): 83.8

3. Isotonic specific volume (90.2K ): 206.3

4. Surface tension (dyne/cm): 36.5

5. Polarizability: 10.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 30.2

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 70.5

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. It is non-corrosive to metals and can be stored in iron, mild steel, copper or aluminum containers. It gradually turns brown in the air or when exposed to light, so it should be protected from light and sealed with inert gas for storage. After furfural is placed in oxygen, air, carbon dioxide, and nitrogen for 40 days, the amounts of oxides (resin-like) generated are 1.7%, 0.3%, 0.1%, and 0.05% respectively. Adding p-hydroxydiphenylamine, diphenylamine, cadmium iodide, hydroquinone, pyrogallol or β-naphthol, etc. to furfural in an amount of 0.1% can effectively prevent oxidation. Adding 0.001% to 0.1% of N-phenyl substituted urea, thiourea or naphthylamine to furfural can prevent the formation of resin when heated at 60 to 170°C.

2. Chemical properties: Furfural has the properties of aldehydes. For example, it can form an addition compound with sodium bisulfite, which can be oxidized to furancarboxylic acid and reduced to furfuryl alcohol. Cannizzaro reaction occurs in concentrated potassium hydroxide solution to generate furfuryl alcohol and furancarboxylic acid. Reacts with potassium cyanide to form furfural (furoin). It reacts with ammonia to form furfuramide and reacts with amines to form Schiff base. Furfural and soda lime are heated together to 350~400°C, or nickel or zinc oxide and chromium or vanadium pentoxide are used as catalysts to heat to 200°C to convert into furan. When the refined furfural is placed, due to the action of oxygen in the air, a series of complex reactions such as decomposition and polymerization occur, making the color darker. Heating or light can accelerate its decomposition and polymerization reactions.

3. Stability^[22] Stable

4. Incompatible substances^[23] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact^[24] Heat, light, contact with air

6. Aggregation hazards^[25] Aggregation

Storage method

Storage Precautions^[26] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37℃. Keep away from fire and heat sources. Store away from light, and the packaging must be sealed and not in contact with air. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. It should not be stored in large quantities or for long periods of time. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. storeThe area should be equipped with emergency spill response equipment and appropriate containment materials.

Synthesis method

1. It is obtained by hydrolyzing, dehydrating and distilling pentosan-rich agricultural waste, such as corn cobs, cottonseed hulls, rice bran and sugar beet pulp, with dilute acid.

2. Furfural was originally obtained from furfural. Agricultural and sideline products mostly contain polypentoses which undergo hydrolysis to generate furfural. The stems, bark, and shells of many crops contain polypentosides and can therefore be used as raw materials for the production of furfural. During production, raw materials such as corn cobs, cottonseed husks or sugarcane bagasse are treated with sulfuric acid and steam, and then steam distilled, layered, and distilled under reduced pressure to obtain a product with a purity of 99%. The recovery of furfural is related to the raw materials, the type and concentration of the acid and other conditions, and is usually quite different from the theoretical yield. There are two main methods for manufacturing furfural industrially. The pressurization method is suitable for large-scale production. The raw materials and dilute sulfuric acid are cooked under pressure, and the reaction product is taken out with high-pressure or superheated steam. After fractionation, the finished product of furfural is obtained; the normal pressure method is to combine the raw materials with inorganic salts such as salt and Boil with dilute sulfuric acid and steam out furfural at the same time.

3. Crush 100kg corn cobs into small pieces of 0.5~1cm², add 25kg 90% sulfuric acid and 125kg salt and water to prepare a hydrolyzate. The volume is 2.5 times that of corn cob. After the corn cobs and hydrolyzate are stirred evenly, they are heated to boiling, and then the dilute solution of furfural begins to distill out, and is condensed and collected in a separator. Leave to stand for 1 to 2 hours to separate the aqueous phase and obtain crude furfural. Refined by steam distillation to obtain pure product.

Refining method: Furfural is produced when placed The acidic substances and resins can be removed by washing with water and distilling under reduced pressure. It can also be dried with calcium chloride, anhydrous magnesium sulfate or anhydrous sodium sulfate and then distilled under reduced pressure. The recovery method of used furfural is steam distillation followed by fractionation. Other refining methods include distillation in the presence of 7% sodium carbonate, distillation with 2% sodium carbonate added to the distillate, and finally fractionation under reduced pressure at 800 Pa to obtain the pure product.

Purpose

1. Furfural is a raw material for preparing a variety of drugs and chemical products, such as 2-furancarboxylic acid, furan, and tetrahydrofuran. 1,4-dichlorobutane can be produced from tetrahydrofuran, which is then substituted with a cyano group and then hydrogenated to obtain 1,6-hexanediamine, which is the basic raw material for the synthesis of nylon 66. Furfural can also be used to produce nitrofuracil, furanocrolein, furanoacrylic acid, furfuryl alcohol, etc., which are important raw materials for the synthesis of medicines, pesticides, veterinary drugs, dyes, spices and other products.

2. It is used as an extraction agent to extract unsaturated hydrocarbons from hydrocarbon mixtures, extract butadiene from C4 hydrocarbons, and extract aromatic hydrocarbons from a mixture of aliphatic hydrocarbons and aromatic hydrocarbons. It is also used for the refining of lubricants, natural oils, crude anthracene, etc., the concentration of vitamins A and D, and the solvent of natural resins. In addition, furfural is also used in the preparation of furan resins, electrical insulation materials, varnishes, nitrofuracil, maleic anhydride, tetrahydrofuran, furfuryl alcohol, etc.

3. Determination of cobalt and determination of sulfate. Reagents for the determination of aromatic amines, acetone, alkaloids, vegetable oils and cholesterol. Use as a standard when measuring pentoses and polypentoses. Synthetic resin, refined organic matter, nitrocellulose solvent, dichloroethane extractant.

4. Used as a chromogenic reagent for the determination of carbamates by thin layer chromatography. It is also used as a standard reagent for the determination of pentoses and polypentoses. And used in organic synthesis and as solvent.

5. Used as a solvent, and as an intermediate for the synthesis of fragrances, furfuryl alcohol, and tetrahydrofuran. ^[27]

Furfuryl alcohol

Published by BDMAEE on 2024-06-11 | Permalink

Furfuryl alcohol structural formula

Structural formula

Business number	02D1
Molecular formula	C5H6O2
Molecular weight	98.10
label	α-furanmethanol, 2-furanmethanol, Glutol, 2-Hydroxymethylfuran, Oxocene methanol, α-Furan methanol, 2-Furfurylalcohol, Gluten alcohol, 2-Hydroxymethyl-furan, Fruylcarbinol, heterocyclic compounds, synthetic raw materials

Numbering system

CAS number:98-00-0

MDL number:MFCD00003252

EINECS number:202-626-1

RTECS number:LU9100000

BRN number:106291

PubChem number:24851190

Physical property data

1. Properties: colorless or light yellow liquid, which turns brown or dark red when exposed to sunlight and air, and has a special bitter and spicy smell.

2. Boiling point (ºC, 101.3kPa): 170.0

3. Melting point (ºC, freezing point, quasi-stable state): -14.6

4. Melting point (ºC, freezing point, stable state): -14.63

5. Relative density (g/mL, 20/4ºC): 1.1285

6. Relative density (g/mL, 30 /4ºC): 1.12384

7. Relative vapor density (g/mL, air=1): 3.4

8. Refractive index (20ºC): 1.4868

9. Refractive index (30ºC): 1.4801

10. Viscosity (mPa·s, 25ºC): 4.62

11. Flash point (ºC, closed): 65

12. Flash point (ºC): 391

13. Heat of evaporation (KJ/mol, 25ºC): 50

14. Heat of evaporation (KJ/mol, b.p.) :53.6

15. Heat of fusion (KJ/mol): 13.138

16. Heat of formation (KJ/mol): 276.54

17. Heat of combustion ( KJ/mol, standard conditions): 2550.43

18. Specific heat capacity (KJ/(kg·K), 26.8ºC, constant pressure): 2.09

19. Vapor pressure (kPa, 25ºC): 0.08

20. Lower explosion limit (%, V/V): 1.8

21. Upper explosion limit (%, V/V): 16.3

22. Solubility: Easily soluble in water, ethanol, ether, acetone, ethyl acetate and other organic solvents, but insoluble in non-polar organic solvents such as paraffin. Can dissolve grease, natural resin, cellulose acetate, ethyl cellulose, nitrocellulose, polyvinyl acetate, polymethylmethacrylate, etc.

23.Solubility parameter (J·cm^-3)^0.5: 25.089

24. van der Waals area (cm² ·mol^-1): 6.650×10⁹

25. van der Waals volume (cm³·mol^-1): 51.190

26. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -2613.2

27. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -211.8

28. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -2548.8

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -276.2

30. Liquid phase standard entropy (J·mol^-1·K^-1): 215.47

31. Liquid phase standard free energy of formation (kJ·mol^-1): -178.2

32. Liquid phase standard hot melt (J·mol^-1·K^{– 1}): 202.8

Toxicological data

1. Acute toxicity: Oral – rat LD50: 275 mg/kg; Oral – mouse LC50: 160 mg/ Kilogram 2. Toxicity Classification: Highly toxic
3. Irritation data: Eyes – Rabbit 100 mg/24 hours Moderate 4. Furfuryl alcohol is a moderately toxic substance and is highly irritating to the eyes. Small doses can stimulate the breathing of humans and rabbits, while larger doses can inhibit breathing and lower body temperature, causing nausea, dizziness, salivation, diarrhea and diuresis. The maximum allowable concentration in the workplace is 200 mg/m3.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.00

2. Molar volume (cm³/mol): 86.0

3. Isotonic specific volume (90.2K): 214.7

4. Surface tension (dyne/cm): 38.8

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 9.91

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 33.4

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 54

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

1. Avoid contact with air. Avoid contact with acid chloride, oxygen, and acids. 2. Colorless and easy-flowing liquid, it will turn brown or dark red when exposed to sunlight or air. Has a bitter taste. Miscible with water, but unstable in water, easily soluble in ethanol, ether, benzene and chloroform, but insoluble in petroleum hydrocarbons. Insoluble in alkanes. It easily polymerizes and explodes violently when exposed to acid. It is flammable. Steam and air can form an explosive mixture, with an explosion limit of 1.8%-16.3% (volume fraction). It is stable to alkali. When adding alkaline substances such as tripropylamine, it can prevent the tendency of auto-oxidation. Moderately toxic. Furfuryl alcohol undergoes auto-oxidation under the action of oxygen in the air and turns brown, and the moisture content and acidity also increase. Adding alkaline substances such as tripropylamine can prevent the auto-oxidation of furfuryl alcohol. Furfuryl alcohol reacts with strong inorganic acids or strong organic acids to cause explosion. Avoid being close to strong acids during storage. The flammability of furfuryl alcohol is similar to that of kerosene. It should be kept away from water sources. In case of fire, use carbon dioxide or powder fire extinguishing agent to extinguish the fire.

3. Chemical properties: Furfuryl alcohol can reduce the ammonia solution of silver nitrate when heated. It is stable to alkali, but prone to resinization under the action of acid or oxygen in the air. It is particularly sensitive to strong acids and often catches fire when reacting violently. Blue color appears when heated with a mixture of diphenylamine, acetic acid, and concentrated sulfuric acid (diphenylamine reaction).

4. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

Storage method

It should be sealed away from light and stored in a cool place. Avoid close contact with strong acids during storage. It should be kept away from water sources and can be stored in iron, mild steel or aluminum containers.

Synthesis method

1. Refining method: dry with anhydrous sodium sulfate or anhydrous potassium carbonate and then fractionate. Fractionation is best carried out under a stream of nitrogen. You can also perform vacuum distillation first to remove tar-like substances, then shake it with sodium bisulfite aqueous solution, dry it with anhydrous sodium sulfate, and then fractionate it under reduced pressure in the presence of sodium carbonate.

2. The industrial production method of furfuryl alcohol is produced by hydrogenation of furfural:

Hydrogenate into liquid There are two types of phase hydrogenation and gas phase hydrogenation. Liquid phase hydrogenation method: Furfural and hydrogen exist in a Cu-Cr-Ca catalyst in a ratio of 1:42 (molar ratio)The reaction is carried out at 190~210℃, 5-8MPa (or above 10MPa, 170℃, using Cu-Cr catalyst). After the reaction is completed, settle and remove the solid catalyst. The resulting liquid is crude furfuryl alcohol. Gas-phase hydrogenation method: In a tubular reactor, furfural and hydrogen are reacted at 1:42 (molar ratio) in the presence of a Ni-Cu or Cr-Cu catalyst at 80 to 170°C and 0.1 to 0.39MPa. have to. The obtained crude furfuryl alcohol is rectified under reduced pressure at 80-87kPa to remove tar-like substances, then washed with sodium bisulfite, dried and dehydrated, and then sodium carbonate is added to reduce the pressure. Distill to obtain pure furanmethanol.

3.The disproportionation method uses furfural as raw material to cause a disproportionation reaction of furfural in the presence of caustic soda. The advantage is that the equipment is simple and no reducing agent is required. The disadvantage is that the utilization rate of raw materials is low.

4. Tobacco: BU, 56; OR, 18; FC, 9; FC, BU, OR, 18; FC, 18; FC, 40.

Purpose

1. In addition to being used as a raw material for furan resin, furfuryl alcohol can also be used as a dye, solvent, dispersant, and wetting agent for varnish, phenolic resin, and furan resin. The plasticizer made from it has better cold resistance than the esters of butanol and octanol. 2.Used for synthetic resin. Used as solvent and preservative for dyes and resins. 3.is an important chemical and light industrial raw material, used to synthesize furfural resins with various properties, adhesives in the machine-made casting industry, furan resins or Adhesives, urea-formaldehyde resin, phenolic resin, furfuryl alcohol-urea-formaldehyde resin, synthetic rubber, pesticides, cold-resistant plasticizers, etc. It is also used as a solvent, diluent, modifier, dispersant or wetting agent for coatings, dyes, furan resins, furfural resins, etc. It is also used as a rocket fuel additive and paint stripper. 3. Used in organic synthesis, synthetic fibers, rubber, pesticides, etc.

Tetramethylsilane

Published by BDMAEE on 2024-06-11 | Permalink

Tetramethylsilane structural formula

Structural formula

Business number	01K1
Molecular formula	C4H12Si
Molecular weight	88.22
label	Tetramethylsilane, Tetramethylsilane, tetramethyl silicon, Silicon Tetramethyl, Tetramethylsilicane, Si(CH3)4, inorganic solvents, NMR reagents

Numbering system

CAS number:75-76-3

MDL number:MFCD00008274

EINECS number:200-899-1

RTECS number:None

BRN number:1696908

PubChem number:24889006

Physical property data

1. Properties: colorless hygroscopic liquid, easily volatile. ^[1]

2. Melting point (℃): -99^[2]

3. Boiling point (℃): 26~27^[3]

4. Relative density (water=1): 0.65 (20℃)^[4]

5. Saturated vapor pressure (kPa): 80.3 (20℃)^[5]

6. Critical pressure (MPa): 2.81^[6]

7. Octanol/water partition coefficient: 3.24^[7]

8. Flash point (℃): -27.22^{[ 8]}

9. Ignition temperature (℃): 450^[9]

10. Explosion upper limit (%): 37.9^[10]

11. Lower explosion limit (%): 1^[11]

12. Solubility: insoluble in water and cold concentrated sulfuric acid, soluble in most organic solvents such as ether. ^[12]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

3. Subacute and chronic toxicity ^[13] Rats (4 males) inhaled vapor 3.6g/m³, 6 hours, 15 times, resulting in lethargy and organ congestion.

Ecological data

Not harmful to water.

Molecular structure data

1. Molar refractive index: 29.29

2. Molar volume (cm³/mol): 130.2

3. Isotonic specific volume (90.2K ): 250.4

4. Surface tension (dyne/cm): 13.6

5. Polarizability (10-24cm³): 11.61 p>

Compute chemical data

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

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: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 19.1

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

1. Chemically stable, not concentratedDecomposed by sulfuric acid or strong alkali. Under ultraviolet irradiation, it can be chlorinated into chloromethyltrimethylsilane. Tetramethylsilane has high thermal stability and only begins to decompose at 660 to 720°C.

2. Stability^[14] Stable

3. Incompatible substances^[15] Strong oxidants, strong acids, strong bases

4. Avoid humid conditions ^[16] Humid air

5. Hazards of aggregation^[17] No aggregation

Storage method

Storage Precautions^[18] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29℃. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It can be prepared by reacting tetrachlorosilane or ethyl orthosilicate with methylmagnesium iodide. It can also be prepared by reacting methyl chloride and silicon powder in the presence of copper catalyst. It is produced by reacting at high temperature and then carefully fractionating it. Since silicon has low electronegativity and has little effect on the hydrogen atoms on the four methyl groups, it can give a strong signal and a sharp absorption peak in the nuclear magnetic resonance spectrum, while the protons in other general organic compounds The absorption peaks all appear to its left. Therefore, TMS is usually used as the internal standard for chemical shifts in NMR spectra, and its chemical shift is set to zero.

Purpose

1. Used as reagents, aviation fuel, solvents, and nuclear magnetic resonance reagents.

2. Used as reagents and aviation fuel. ^[19]

Tetrahydrofurfuryl alcohol

Published by BDMAEE on 2024-06-07 | Permalink

Tetrahydrofurfuryl alcohol structural formula

Structural formula

Business number	02D0
Molecular formula	C5H10O2
Molecular weight	102.13
label	Tetrahydrofuranmethanol, Tetrahydro-2-furanmethanol, Tetrahydro-2-furanylmethanol, Tetrahydro-2-furanmethanol, Gelatin solution stabilizer, Wetting agent for printing and dyeing industry, Dispersant, Decolorizing and deodorizing agents for certain drugs, synthetic raw materials, Intermediates

Numbering system

CAS number:97-99-4

MDL number:MFCD00005372

EINECS number:202-625-6

RTECS number:LU2450000

BRN number:102723

PubChem number:24888894

Physical property data

1. Properties: Colorless and transparent liquid with a slightly pleasant odor, which gradually becomes darker when exposed to air and is hygroscopic.

2. Boiling point (ºC, 101.3kPa): 178

3. Melting point (ºC): -80

4. Relative density (g/mL, 25/4ºC): 1.0524

5. Relative density (g/mL, 31ºC): 1.0402

6. Relative vapor density (g/mL, air=1): 3.5

7. Refractive index (20ºC): 1.4520

8. Refractive index (25ºC): 1.4499

9. Viscosity (mPa·s, 20ºC): 6.24

10. Flash point (ºC, open): 83

11. Fire point (ºC): 282

12. Heat of vaporization (KJ/mol, 25ºC ): 51.58

13. Heat of evaporation (KJ/mol, b.p.): 45.22

14. Heat of combustion (KJ/mol): 2970.5

15. Specific heat capacity (KJ/(kg·K), 20~27ºC, constant pressure): 1.78

16. Vapor pressure (kPa, 25ºC): 0.107

17. Lower explosion limit (% ,V/V): 1.5

18. Explosion upper limit (%,V/V): 9.7

19. Volume expansion coefficient (K^-1 ,20~37.8ºC): 0.00052

20. Solubility: Miscible with water, alcohol, ether, acetone, chloroform, benzene and other solvents. Can dissolve rosin, grease, shellac, coumarone resin, cellulose acetate, ethyl cellulose, benzyl cellulose, nitrocellulose, alkyd resin, furfuryl alcohol polymer, polyvinyl acetate, polystyrene, chlorine Chemical rubber, etc.

21. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3027.5

22. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -369.2

23. Liquid phase�� Quasi combustion heat (enthalpy) (kJ·mol^-1): -2961.0

24. Liquid phase standard claims heat (enthalpy) (kJ·mol^{– 1}): -435.7

25. Liquid phase standard entropy (J·mol^-1·K^-1): 219.2

26. Liquid phase standard hot melt (J·mol^-1·K^-1): 190

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit eye contact, 20mg/24HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rat oral LD50: 1600mg/kg; rat peritoneal cavity LD50: 400mg/kg ; The mouse passed the mouth LD50: 2300mg/kg; the rabbit intravenous injection LD50: 725mg/kg; the guinea pig LD50: 800mg/kg; the skin contact LD50: 5mg/kg of the fish; Causes moderate skin irritation, contact with skin should be avoided. When rats inhaled 2.74g/m3 for 6 hours, they developed ataxia and failure; when exposed to 52.9g/m3 for 6 hours, some animals died.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 26.28

2. Molar volume (cm³/mol): 98.3

3. Isotonic specific volume (90.2K ): 245.8

4. Surface tension (dyne/cm): 39.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 54

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

1. Avoid contact with strong oxidants, strong reducing agents, strong acids, acid anhydrides, and acid chlorides.

2. Chemical properties: It has the chemical properties of primary alcohols. Dehydration produces 2,3-dihydropyran.

3. Exist in flue-cured tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, acids, acid anhydrides and acid chlorides, 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. Prepared by hydrogenation of furfural. When a nickel-chromium-copper catalyst is used, the reaction temperature is 170-180°C and the pressure is 7.5-10.5MPa. It is obtained by continuous pressurized hydrogenation of furfural in the presence of Ni catalyst at 170~180℃ and 7.355~7.845MPa.

Refining method: fractional distillation and refining.

2. Tobacco: FC, 9, 18.

Purpose

Used as solvent for grease, wax, resin, dye, cellulose acetate, cellulose nitrate, ethyl cellulose, etc. It is also used as a stabilizer for gelatin solutions, a wetting agent and dispersant in the printing and dyeing industry, and a decolorizing and deodorizing agent for certain pharmaceuticals. In addition, tetrahydrofurfuryl alcohol is also used to prepare dihydrofuran, lysine, polyamide plastics, plasticizers, etc.

Ergosterol

Published by BDMAEE on 2024-06-07 | Permalink

Ergosterol structural formula

Structural formula

Business number	0192
Molecular formula	C28H44O
Molecular weight	396.65
label	(3β)-Ergot-5,7,22-trienol-3-ol, Ergosterol, 3β-Hydroxy-5,7,22-ergostatriene, 5,7,22-Ergostatrien-3β-ol, Provitamin D2, Ergosterin, (3β,22E)-Ergosta-5,7,22-trien-3-ol, alcohol solvent

Numbering system

CAS number:57-87-4

MDL number:MFCD00003623

EINECS number:200-352-7

RTECS number:None

BRN number:2338604

PubChem number:24894628

Physical property data

1. Character: white flake or needle crystal. It is easily oxidized to yellow when exposed to sunlight and air.

2. Density (g/mL, 25/4℃): 1.04

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

4. Melting point (ºC): 170

5. Boiling point (ºC, normal pressure): 250 (1.33pa)

6. Boiling point (ºC, 1.33Pa): 250

7. Refractive index: Undetermined

8. Flash point (ºC): 216.3

9. Specific rotation (º): [α] D20 -135° (C=1.2, in chloroform)

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

19. Solubility: 1g of product is soluble in 660ml cold ethanol, 45ml boiling ethanol, 70ml cold ether, 39ml boiling ether, 31ml chloroform, and is almost insoluble in water. Can be precipitated by digitonin.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 124.19

2. Molar volume (cm³/mol): 394.0

3. Isotonic specific volume (90.2K ): 984.4

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10^-24cm³): 49.23

CalculateChemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 7.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 712

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 8

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in tobacco leaves and smoke.

2. It is the most important phytosterol. When exposed to ultraviolet rays, one of the four carbon rings of the molecule breaks and becomes vitamin D2, which is the raw material for producing vitamin D2.

3. Found in yeast and some plants.

Storage method

This product should be sealed and stored in a cool, dark place at a storage temperature of 4ºC

Synthesis method

1. Extracted from yeast that synthesizes this product from glucose.

2. Tobacco: 1.

Purpose

For biochemical research. It has the effect of vitamin D₂.

Testosterone Propionate

Published by BDMAEE on 2024-06-07 | Permalink

Testosterone Propionate Structural Formula

Structural formula

Business number	0191
Molecular formula	C22H32O3
Molecular weight	344.49
label	17β-Hydroxy-4-androsten-3-one 17-propionate, 17β-Propionyloxy-4-androsten-3-one, 4-Androsten-17β-ol-3-one 17-propionate

Numbering system

CAS number:57-85-2

MDL number:MFCD00003653

EINECS number:200-351-1

RTECS number:XA3115000

BRN number:3221760

PubChem number:24899994

Physical property data

1. Character: White crystal.

2. Density ( g/mL,25/4℃) ： Undetermined

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

4. Melting point ( ºC): 118~122

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): [α]D25 +83° +90°（C=0.1 , in dioxane)

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

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. 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: Easily soluble in Ethanol, ether, pyridine and other organic solvents are soluble in vegetable oil and insoluble in water.

Toxicological data

Potentially carcinogenic

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 97.32

2. Molar volume (m³/mol）：311.2

3. Isotonic specific volume (90.2K ): 792.3

4. Surface Tension (dyne/cm):42.0

5. Polarizability（10^-24cm³): 38.58

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 5

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 621

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

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 sealed and stored in a cool, dry place.

Synthesis method

Testosterone is prepared by acylation with propionyl chloride in the presence of pyridine.

Purpose

It is a synthetic male hormone used for menorrhagia, functional uterine bleeding, aplastic anemia, osteoporosis in the elderly, etc. For premenopausal or menopausal use5Advanced cancer within 10 years. It can still be used for fibroids, ovarian cancer, kidney cancer, multiple myeloma, etc.
Biochemical Research

methanesulfonic acid

Published by BDMAEE on 2024-06-07 | Permalink

Methanesulfonic acid structural formula

Structural formula

Business number	01K0
Molecular formula	CH4O3S
Molecular weight	96.11
label	Methanesulfonic acid, Methanesulfonic acid, Mesic Acid, Sulfomethane, Aliphatic sulfur compounds

Numbering system

CAS number:75-75-2

MDL number:MFCD00007518

EINECS number:200-898-6

RTECS number:PB1140000

BRN number:1446024

PubChem number:24873902

Physical property data

1. Properties: colorless or slightly brown oily liquid, solid at low temperatures.

2. Density (g/mL, 25/4℃): 1.4812 (18℃)

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

4. Melting point (ºC): 20℃

5. Boiling point (ºC, normal pressure): 63.7～64.2℃

6. Boiling point (ºC, normal pressure) 5.2kPa): 167℃ (13.33kPa), 122℃ (0.133kPa)

7. Refractive index: 1.4317 (16℃)

8. Flash point (ºC): No Determine

9. Specific rotation (º): Uncertain

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

11. Vapor Pressure (kPa, 25ºC): Uncertain

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient The logarithmic value of p>

19. Solubility: Soluble in water, alcohol and ether, insoluble in alkanes, benzene, toluene, etc., does not decompose in boiling water and hot alkali, and has a strong corrosive effect on metal iron, copper and lead.

Toxicological data

1. Acute toxicity

Rat caliber LD50: 200mg/kg

Rat inhalation LC50: >330ppm/6H

Pig skin LD50: > 2mg/kg

Bird caliber LD50: 1mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 17.01

2. Molar volume (cm³/mol): 63.5

3. Isotonic specific volume (90.2K ): 171.8

4. Surface tension (dyne/cm): 53.3

5. Polarizability (10^-24cm³): 6.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 62.8

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 92.6

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

This product has a strong irritating effect on the skin and mucous membranes, but is less toxic than methane sulfonic acid.
　

Storage method

This product should be sealed and stored in a cool, dry place away from light. This product is packed in 250kg plastic drum or steel-plastic drum. Storein a cool, ventilated warehouse. Keep away from fire and heat sources. Store and transport in isolation from oxidants and alkalis.

Synthesis method

It is obtained by oxidation of methyl thiocyanate with nitric acid. Carefully heat the nitric acid and negative water to 80-88°C, add methyl thiocyanate in portions, and the temperature will automatically rise to about 105°C. After the reaction eases, heat to 120°C and react for 5 hours to obtain a crude product. Dilute the crude product with exchange water, add 25% barium hydroxide solution to adjust the pH to 8-9, and filter. The filtrate is shrunk until crystals precipitate, and the crystals are washed with methanol to remove nitrate radicals to obtain barium methane sulfonate. Then add the base to exchange water and boil, add sulfuric acid while it is hot to decompose, filter, and concentrate the filtrate under reduced pressure until no water comes out, and the finished product is obtained. Another preparation method is obtained by chlorination, oxidation and hydrolysis of methylisothiourea sulfate. Add methylisothiourea sulfate to water and introduce chlorine gas at 20-25°C until the color of the solution turns yellow, an oil layer appears at the bottom of the bottle, the temperature drops, and a large amount of residual chlorine is discharged from the exhaust pipe, it is a reaction. end. The reaction solution is extracted with chloroform. After the extract is dried, the chloroform is evaporated under normal pressure at 60-62°C, and then distilled under reduced pressure to collect the 60-65°C (2.67kPa) fraction to obtain methylsulfonyl chloride. Add the base dropwise into 80°C hot water with stirring, and keep warm for hydrolysis for about 2 hours until the oil droplets in the reaction solution completely disappear. The reaction solution is concentrated under reduced pressure until it becomes syrupy, diluted with water, and then concentrated under reduced pressure until no more water can be evaporated to obtain methane sulfonic acid.

Purpose

Methanesulfonic acid is a raw material for medicines and pesticides. It can also be used as a dehydrating agent, coating curing accelerator, fiber treatment agent, solvent, and catalyst for sulfation, esterification and polymerization reactions.

progesterone

Published by BDMAEE on 2024-06-07 | Permalink

Progesterone structural formula

Structural formula

Business number	0190
Molecular formula	C21H30O2
Molecular weight	314.47
label	progesterone, 4-Pregnene-3,20-dione

Numbering system

CAS number:57-83-0

MDL number:MFCD00003658

EINECS number:200-350-6

RTECS number:TW0175000

BRN number:1915950

PubChem number:24278618

Physical property data

1. Appearance: white crystal or powder . There are two kinds of crystals that transform into each other, αThe type is columnar,βThe type is needle-shaped and has the same physiological activity.

2. Density ( g/mL,25/4℃) : Undetermined

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

4. Melting point ( ºC): (αtype)127-131℃, (βtype)121℃

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): Undetermined

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: NotOK

17. Explosion limit (%,V/V): Not OK

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

19. Solubility: soluble in alcohol , acetone and dioxane are slightly soluble in vegetable oil and insoluble in water. Stable in air.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 90.95

2. Molar volume (m³/mol):288.9

3. isotonic specific volume (90.2K):731.9

4. Surface Tension (dyne/cm):41.1

5. Polarizability(10^-24cm³):36.05

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 589

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

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 sealed and stored in a cool, dry place away from light.

Synthesis method

Obtained from the oxidation of pregnenolone. Add dry toluene into a dry reaction pot, add cyclohexanone and pregnenolone, stir to dissolve, steam toluene to dehydrate, quickly add aluminum isopropoxide, and place in 115℃ oxidation reaction2h, cool to80℃, add under stirring5%rare sulfuric acid, let it stand for layering, separate the water layer, wash the toluene layer with water until neutral, then perform steam distillation to evaporate toluene and cyclohexanone. Cool, filter, and stir the filter residue into a slurry with petroleum ether, filter, wash with petroleum ether, and dry to obtain crude progesterone. Dissolve the crude product in ethanol, decolorize with activated carbon, and recrystallize the finished product, yield80%.

Purpose

hormone drugs. It mainly promotes and maintains uterine changes in early pregnancy and is used for habitual miscarriage, irregular menstruation, etc.

2-Ethylbutyraldehyde

Published by BDMAEE on 2024-06-07 | Permalink

2-ethylbutyraldehyde structural formula

Structural formula

Business number	02CY
Molecular formula	C6H12O
Molecular weight	100.16
label	3-formylpentane, a-ethylbutyraldehyde, 3-Formylpentane, 2-Ethylbutanal

Numbering system

CAS number:97-96-1

MDL number:MFCD00006985

EINECS number:202-623-5

RTECS number:ES2625000

BRN number:1209330

PubChem number:24846958

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.81-0.84

3. Relative vapor density (g/mL, air=1): 3.45

4. Melting point (ºC): -89

5. Boiling point (ºC, normal pressure): 117~119 (21.3kpa)

6. Relative density (20℃, 4℃): 0.8150

7. Refractive index _(n²⁰_D): 1.402

8. Flash point (ºC): 21.1

9. Relative density (25℃, 4℃): 0.8106

10. Refractive index at room temperature (n²⁰): 1.4024

11. Refractive index at room temperature (n²⁵): 1.4002

12. Saturated vapor pressure (kPa, 20ºC): 1.83

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): 7.7

18. Lower explosion limit (%, V/V): 1.2

19. Solubility: Insoluble in water, miscible in alcohol and ether.

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 500mgREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 3980mg/kg; rat inhalation LCLo: 8000ppm/4H; rabbit skin contact LD50 :5990μL/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 29.99

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K ): 277.1

4. Surface tension (dyne/cm): 23.9

5. Polarizability (10-24cm3): 11.88

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3.�Number of � bond receptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecules Polar surface area 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 46.1

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. 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. Avoid contact with strong oxidants, strong alkali, strong reducing agents and air.

2. Found in flue-cured tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 10℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, reducing agents, alkalis, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is formed by the condensation of diethylmethanol and anhydrous oxalic acid or sulfuric acid.
2. The new method is obtained by reacting a-Z, alkenyl crotonal with iron filings and acetic acid.

3. Tobacco: FC, 40.

Purpose

Used in organic synthesis, mixed with triethylaluminum and used as a two-component igniter in rocket propulsion systems.

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