Application – Page 184

Nitromethane

Published by BDMAEE on 2024-06-03 | Permalink

nitromethane structural formula

Structural formula

Business number	01JP
Molecular formula	CH3NO2
Molecular weight	61.04
label	Nitrocarbol, Aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:75-52-5

MDL number:MFCD00007400

EINECS number:200-876-6

RTECS number:PA9800000

BRN number:1698205

PubChem number:24845304

Physical property data

1. Properties: colorless oily liquid with fruity aroma. ^[1]

2. pH value: 6.12 (0.01mol/L aqueous solution) ^[2]

3. Melting point (℃): -29^[3]

4. Boiling point (℃): 101.2^[4]

5. Relative density (water=1): 1.14^[5]

6. Relative vapor density (air=1): 2.11^[6]

7. Saturated vapor pressure (kPa): 3.71 (20℃)^[7]

8. Heat of combustion (kJ/mol): -708.1^[8]

9. Critical temperature (℃): 315^[9]

10. Critical pressure (MPa): 6.30 ^[10]

11. Octanol/water partition coefficient: -0.35^[11]

12. Flash point ( ℃): 35 (CC) ^[12]

13. Ignition temperature (℃): 418^[13]

14. Explosion upper limit (%): 63.0^[14]

15. Explosion lower limit (%): 7.1^[15]

16. Solubility: Slightly soluble in water, soluble in ethanol, ether, and dimethylformamide. ^[16]

Toxicological data

1. Acute toxicity^[17]

LD50: 940mg /kg (orally in rats); 1440mg/kg (orally in mice)

2. Irritation No information available

3 .Carcinogenicity ^[18] IARC Carcinogenicity Comment: G2B, suspected human carcinogen.

Ecological data

1. Ecotoxicity^[19]

LC50: 460mg/L (48h) (zebrafish, static); <278mg/L (96h) (fathead minnow, static)

2. Biodegradability ^[20] Sealed bottle test, initial concentration 2ppm, after 4 weeks Degradation is 4%, initial concentration is 10ppm, degradation is 5% after 4 weeks.

3. Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 12.70

2. Molar volume (cm³/mol): 57.8

3. Isotonic specific volume (90.2K ): 130.4

4. Surface tension (dyne/cm): 25.9

5. Polarizability (10^-24cm³): 5.03

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 27.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principle�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. Colorless oily liquid. Miscible with alcohol, ether, carbon tetrachloride, dimethylformamide and other organic solvents. It can dissolve dyes, greases, waxes, cellulose derivatives, resins, etc., especially has good dissolving ability for nitrocellulose and cellulose acetate. Can dissolve aromatic hydrocarbons, but does not mix with alkanes and cycloalkanes. This selective characteristic can be used for the separation of hydrocarbons and the refining of lubricating oils. Nitromethane and all nitroalkanes readily dissolve anhydrous aluminum chloride and can produce solutions with a content of approximately 50%. The addition product AlCl3-RNO2 formed after dissolution is used in the alkylation reaction of hydrocarbons, and its catalytic effect is stronger than aluminum trichloride. Its aqueous solution is slightly acidic. This product is flammable and explosive. Wear protective equipment when operating. It does not absorb moisture and may explode in case of violent impact.

2. Chemical properties: Use litmus paper to test that the nitromethane aqueous solution is acidic, that is, the pH of a 0.01mol/L aqueous solution is 6.12; the pH of a saturated aqueous solution is 4.01; and the pH of water-saturated nitromethane is 4.82. Nitromethane has tautomerism and contains a trace amount of acid nitrostructure. The tautomerism constant in water is KT=1.1×10-17. The hydrogen atom on the oxygen atom in the acid nitrate formula is very active and can easily generate protons, so it is acidic and can react with strong bases to form salts. The sodium salt formed by nitromethane and sodium hydroxide is explosive. This sodium salt can undergo nucleophilic addition with aldehydes to form β-nitroalcohol. For example, it can be added with formaldehyde in an alkaline solution to obtain β-nitroethanol. . β-Nitroalcohol is easily dehydrated into unsaturated nitro compounds, such as nitromethane and benzaldehyde to generate ω-nitrostyrene. In addition, nitromethane can be reduced to form methylamine.

3. Stability^[21] Stable

4. Incompatible substances^[22] Strong reducing agents, acids, alkalis, halogenated alkanes, metal hydrides, metal alkoxides, ammonia, amines, etc.

5. Avoid contact Conditions^[23] Vibration, heat

6. Polymerization hazard^[24] No polymerization p>

7. Decomposition products^[25] Nitrogen oxides

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. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, 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. Methane gas phase nitrification method sprays dilute nitric acid into a mist to vaporize it, and mixes it with preheated methane (natural gas) to maintain a certain ratio of nitric acid, methane, and water vapor. The mixed gas enters the pipeline reactor with molten salt as the heating medium, and is directly nitrified under normal pressure and 450-550°C. The reaction product is condensed and absorbed by water, and the obtained nitromethane aqueous solution is distilled to obtain crude nitromethane, which is then washed and distilled to obtain the finished product. Each ton of product consumes 5,500kg of industrial grade nitric acid and 20,000m3 of natural gas (CH4>95%) (under standard conditions).

2. Dimethyl sulfate and sodium nitrite reaction method Sodium nitrate and dimethyl sulfate are added to the reactor for reaction, and the reaction product is condensed, distilled, and cooled to stratify to obtain the finished product. In addition, it can also be prepared by reacting sodium nitrite with sodium chloroacetate and then heating. Produced by the reaction of nitrite and alkyl halides. Direct chlorine-phase nitration of other low-carbon alkanes (ethane, propane) can also be used in industry, but the reaction product is a mixture of nitromethane, nitroethane, and nitropropane.

Refining method: Depending on the synthesis method, except for water and nitro In addition to ethane, nitropropane and 2-nitropropane, it may also contain impurities such as aldehydes and alcohols. During refining, it is dried with anhydrous sodium sulfate, magnesium sulfate or calcium chloride, and then fractionated. Other refining methods are: add 150mL concentrated sulfuric acid to 1000mL nitromethane, leave it for 1 to 2 days, wash with water, sodium carbonate aqueous solution and water respectively, then dry with anhydrous magnesium sulfate for several days, filter and add anhydrous calcium sulfate. Set aside and fractionate before use. You can also reflux nitromethane and activated carbon for 24 hours, while continuously passing nitrogen into the liquid, filtering out the suspended solids, drying and distilling with anhydrous sodium sulfate, and passing the distillate through a column filled with activated alumina. The pure product is obtained by distillation.

3. Distill industrial nitromethane at 13.3kPa to obtain pure nitromethane with a purity of 99.98%.

4. Mix sodium nitrite and dimethyl sulfate and react:

The reaction product is condensed, steam distilled, and left to separate into layers to obtain the finished product. This method has simple process, lower reaction temperature, less corrosive equipment, higher product purity, and the content of superior products can reach more than 99%.

5. Add the sodium carbonate solution to the cold solution of chloroacetic acid at about 15℃.�Make the solution pH=8~9, control the temperature below 20℃, then add 42% sodium nitrite solution, mix evenly, slowly heat in a reactor with a reflux device until carbon dioxide gas is generated, stop heating, and let The reaction proceeds automatically:

The entire reaction process , control the reaction temperature between 80 and 110°C. Due to the exothermic reaction, when the temperature exceeds 85°C, the heating should be stopped. At 90°C, nitromethane and water are evaporated at the same time. Collect the distillate, let it stand for layering, discard the water layer, dry the oil layer with anhydrous calcium chloride, distill under normal pressure, and collect the 100-101°C fraction. , which is the finished product.

Purpose

1. Nitromethane has great polarity and is miscible with many organic compounds. It is a good solvent and can be used as nitrocellulose, cellulose acetate, vinyl resin, polyacrylate paint and beeswax. etc. solvents.

2. It can be used to prepare explosives, rockets, fuels, medicines, dyes, pesticides, fungicides, stabilizers, surfactants and gasoline additives, etc. It is mainly used as a polar solvent in adhesives. It is miscible with many organic compounds and can dissolve cellulose derivatives, resins, dyes, greases, etc., especially for nitrocellulose, cellulose acetate, polyacrylonitrile, polyacrylonitrile, etc. Ester, wax products, etc. have good solubility.

3. Used as aerosol propellant, rocket fuel and the manufacture of explosives, dyes, etc.

4. Used as solvent, rocket fuel, gasoline additive and in organic synthesis. ^[27]

Barbiturates

Published by BDMAEE on 2024-06-03 | Permalink

Barbiturate structural formula

Structural formula

Business number	018M
Molecular formula	C8H12N2O3
Molecular weight	184.19
label	5,5-diethylbarbituric acid, 5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione, 5,5-Diethylbarbituric acid, Barbitone, Veronal

Numbering system

CAS number:57-44-3

MDL number:MFCD00036212

EINECS number:200-331-2

RTECS number:CQ3500000

BRN number:163999

PubChem number:24891513

Physical property data

1. Characteristics: White Needle crystalline or crystalline powder. Odorless. Slightly bitter. Sublime in a vacuum.

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

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

4. Melting point ( ºC): 188～192

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

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

7. fold�Rate: 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: Undetermined

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

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

19. Solubility:1gProduct dissolves in approx.130mlCold water,13mlBoiling water,14mlEthanol,75mlChloroform and25mlEther, soluble in acetone, ethyl acetate, petroleum Ether, acetic acid, amyl alcohol, pyridine, aniline, nitrobenzene and alkaline solutions.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 44.09

2. Molar volume (m³/mol):161.5

3. isotonic specific volume (90.2K):389.1

4. Surface Tension (dyne/cm):33.6

5. Polarizability（10^-24cm³):17.47

Compute chemical data

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

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: 5

6. Topological molecule polar surface area 75.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 247

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

This product should be kept sealed.

Synthesis method

Diethyl malonate is obtained by ethylation, cyclization and acidification.

Purpose

Prepare buffer solution. Protein electrophoresis. Liver function tests. Hydrogen peroxide stabilizer.

This product can be used as a hypnotic drug. Due to reasons such as safety, effectiveness and drug resistance caused by repeated use, the use of barbiturates as hypnotic drugs has tended to decrease. Barbiturate tablets were released by the Department of Health1982year9One of the eliminated drugs announced in March. Barbiturates can be used as hydrogen peroxide stabilizers; used in the preparation of buffer solutions, protein electrophoresis, liver function testing, etc.

Trimethylamine

Published by BDMAEE on 2024-06-03 | Permalink

Trimethylamine structural formula

Structural formula

Business number	01JN
Molecular formula	C3H9N
Molecular weight	59.11
label	Nitrogen-containing compound solvents, aliphatic compounds

Numbering system

CAS number:75-50-3

MDL number:MFCD00008327

EINECS number:200-875-0

RTECS number:PA0350000

BRN number:956566

PubChem number:24889324

Physical property data

1. Characteristics: colorless, fish-oil-smelling gas. ^[1]

2. Melting point (℃): -117.2^[2]

3. Boiling point (℃): 2.87^[3]

4. Relative density (water=1): 0.66 (-5℃)^[4]

5. Relative vapor density (air=1): 2.04^[5]

6. Saturated vapor pressure (kPa): 187 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2443.1^[7]

8. Critical temperature (℃): 161^[8]

9. Critical pressure (MPa): 4.15^[9]

10. Octanol/water partition coefficient :0.16^[10]

11. Flash point (℃): 3.33; -12.2 (CC)^[11]

12. Ignition temperature (℃): 190^[12]

13. Explosion upper limit (%): 11.6^[13]

14. Lower explosion limit (%): 2.0^[14]

15. Solubility: soluble in water, ethanol, ether, benzene, toluene, xylene, Chloroform etc. ^[15]

Toxicological data

1. Acute toxicity^[16]

LD50: 5000mg/kg (rat oral); 90mg/kg (mouse intravenous )

LC50: 2000ppm (rat inhalation, 1h); 19000mg/m³ (mouse inhalation)

2. Irritation No information yet

3. Others^[17] LCLo: 3500ppm (rat inhalation, 4h)

Ecological data

1. Ecotoxicity No data yet

2. Biodegradability^[18] MITI-I test , the initial concentration is 100ppm, the sludge concentration is 30ppm, and the degradation is 66%~92% after 2 weeks.

3. Non-biodegradability^[19] In the air, when the hydroxyl radical concentration is 5.00×10⁵ pcs/cm³, the degradation half-life is 9h (theoretical).

4. Other harmful effects^[20] This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. .

Molecular structure data

1. Molar refractive index: 19.66

2. Molar volume (cm³/mol): 58.3

3. Isotonic specific volume (90.2K ): 177.1

4. Surface tension (dyne/cm): 18.6

5. Polarizability (10^-24cm³): 7.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7.Number of heavy atoms��: 4

8. Surface charge: 0

9. Complexity: 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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. The chemical properties are typical of tertiary amines. For example: ① The aqueous solution is alkaline. It reacts with alkyl halides to form quaternary ammonium salts. It forms salts or complex salts with inorganic acids, organic acids, heavy metals, chlorides, etc. ② Tertiary amine salts are relatively stable. However, when in the free state, it is easier to oxidize than primary amines and secondary amines. It is relatively stable to acidic potassium permanganate and is easily oxidized to secondary amines by alkaline potassium permanganate. It reacts with persulfuric acid, hydrogen peroxide, organic peroxyacid, etc. to obtain amine oxygen-containing compounds. ③ Does not react with nitrous acid. ④ It reacts with cyanogen bromide to form an addition compound, but it is unstable and easily decomposes into alkyl bromide and dialkylamido cyanide. The latter hydrolyzes to form secondary amines. In addition, pyrolysis occurs when heated to 380~400°C, first generating methylamine, methane, etc., and secondly generating a large amount of nitrogen, ethane and hydrogen. Add activated carbon to the trimethylamine aqueous solution and blow in oxygen at 35°C to generate formaldehyde, dimethylamine, etc. Trimethylamine aqueous solution is unstable to light and decomposes to produce a variety of gaseous substances under ultraviolet irradiation at 100°C.

2. This product is poisonous. For animals: when inhaling trimethylamine, LD5019mg/L. According to the changes in the central nervous system state of rats, if the action time is 4 hours, the toxic effect threshold of trimethylamine is 0.025mg/L. For humans: olfactory threshold concentration is 0.002mg/L. Concentrated aqueous solutions of trimethylamine can cause severe burning and flushing of the skin. After washing away the solution, spotting of bleeding remains on the skin and pain may remain for a short period of time. The maximum allowable concentration of trimethylamine in the workplace is 5 mg/m3. Wear protective equipment and pay attention to safety when operating. Equipment requirements are strict. There is good local and general ventilation. Workers who produce and use trimethylamine should undergo regular physical examinations.

3. Stability^[21] Stable

4. Incompatible substances^[22] Strong oxidants, strong acids, halogens

5. Conditions to avoid contact ^[23] Heat

6. Aggregation hazards^[24] No aggregation

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse dedicated to flammable gases. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and halogens, 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 leakage emergency response equipment.

Synthesis method

1. The crude mixed methylamine produced by reacting methanol and ammonia (1:2.5) at high temperature (420°C) and high pressure (4900kPa) using activated alumina as a catalyst is fractionated to obtain trimethylamine. Formaldehyde can be used as raw material in small-scale production. During production, put ammonium chloride into the reaction pot, add formaldehyde dropwise while raising the temperature, and collect the evaporated product until the temperature rises to 148°C, which is the end point of the methylation reaction. Discharge to obtain trimethylamine hydrochloride ([593-81-7]). The steamed formaldehyde solution is set aside. Mix trimethylamine hydrochloride with sodium hydroxide solution and heat to 80°C to free trimethylamine gas.

Refining method: often contains impurities such as methanol, methylamine, and dimethylamine. It can be refined by extractive distillation or azeotropic distillation. To obtain pure trimethylamine, acetic anhydride or acetyl chloride can be added for distillation. Primary amines and secondary amines form acetyl compounds, which have high boiling points and are difficult to evaporate. After the distilled trimethylamine is treated with activated alumina, sodium fluorenone is added and dried for later use. In addition, pure dry gaseous trimethylamine can be obtained by passing it through a drying tower containing solid potassium hydroxide. To purify trimethylamine hydrochloride, you can recrystallize it from chloroform, ethanol, propanol or a mixture of benzene and methanol, and dry it in a vacuum desiccator filled with paraffin.

Purpose

1. Used as disinfectants, natural gas alarms, analytical reagents and raw materials for organic synthesis. It is also used as raw materials for medicines, pesticides, photographic materials, rubber additives, explosives, chemical fiber solvents, surfactants and dyes. The reaction product with ethylene oxide is used as a catalyst for polycondensation reactions. The reaction product of choline chloride with 2-chloroethanol is used as an additive to chicken feed.

2. Main organic synthetic raw materials, which can be used to produce various industrial additives, surfactants and dyes, ion exchange resins, flocculants, other cationic polymers, etc.

3. Used as analytical reagents and organic synthesis, as well as disinfectants, etc. ^[26]

Isoeugenyl acetate

Published by BDMAEE on 2024-06-03 | Permalink

Isoeugenyl acetate structural formula

Structural formula

Business number	0264
Molecular formula	C12H14O3
Molecular weight	206.24
label	2-Methoxy-4-(1-propenyl)benzoic acid ethyl ester, 3-Methoxy-4-acetoxyacrylbenzene, 4-acetoxy-3-methoxy-(1-propenyl)benzene, 2-Methoxy-4-propenylphenyl acetate

Numbering system

CAS number:93-29-8

MDL number:MFCD00026984

EINECS number:202-236-1

RTECS number:SL7940000

BRN number:None

PubChem number:24901118

Physical property data

1. Properties: White granular crystals. It has a fruity ester aroma and a faint spicy flavor.

2. Density (g/mL, 25/4℃): 1.087

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

4. Melting point (ºC): 29

5. Boiling point (ºC, normal pressure): 282

6. Boiling point (ºC, 0.4kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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: Solubility in ethanol is 4%.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 60.16

2. Molar volume (cm³/mol): 192.0

3. Isotonic specific volume (90.2K ): 468.4

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10-24cm3): 23.85

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area.�TPSA): 35.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 235

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 1

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed, cool and dry.

Synthesis method

Boil iso-Euegnol and acetic anhydride in a reaction tank with an air condenser for 3 hours, then evaporate the acetic acid and residual acetic anhydride to obtain a solid, which is then refined by recrystallization with ethanol.

Purpose

Because of its stable aroma, it is used in soap fragrance. It is commonly used in the preparation of sweeteners for floral and herbal flavors. It is also commonly used as a fixative for carnation flavors and French flavors, and as a colloid agent for vanillin. The aroma is similar to clove. But it has a rose scent and a sweet pod-like scent.

triiodomethane

Published by BDMAEE on 2024-06-03 | Permalink

Triiodomethane structural formula

Structural formula

Business number	01JM
Molecular formula	CHI3
Molecular weight	393.73
label	Seaiodoform, yellow iodine, iodoform, IPG Dry Adhesive Strips, Carbon triiodide, Triiodomethane

Numbering system

CAS number:75-47-8

MDL number:MFCD00001069

EINECS number:200-874-5

RTECS number:PB7000000

BRN number:1697010

PubChem number:24881012

Physical property data

1. Characteristics: yellow powder or crystal with unpleasant odor. ^[1]

2. Melting point (℃): 115~120^[2]

3. Boiling point (℃) :218^[3]

4. Relative density (water = 1): 4.01^[4]

5. Relative Vapor density (air = 1): 13.0^[5]

6. Octanol/water partition coefficient: 3.03^[6]

7. Solubility: Slightly soluble in water, soluble in benzene, ether and acetone. ^[7]

8. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): 141.0

9. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): 210.9

10. Gas phase standard entropy (J·mol^-1 ·K^-1): 355.62

11. Gas phase standard free energy of formation (kJ·mol^-1): 178.0

12. Vapor phase standard hot melt (J·mol^-1·K^-1): 75.07

Toxicological data

1. Acute toxicity^[8]

LD50: 355mg/kg (rat oral); 1184mg/kg (rabbit dermal )

LC50: 2657mg/m³ (mouse inhalation, 7h)

2. Irritation No information available

3. Mutagenicity ^[9] Microbial mutagenicity: Salmonella typhimurium 67μg/dish. Unprogrammed DNA synthesis and sister chromosome exchange in hamster embryos: 1mg/L.

Ecological data

1. Ecotoxicity^[10] LC50: 2.92mg/L (96h) (fathead minnow, dynamic)

2. Biodegradability No data yet

3. Non-biodegradability ^[11] In the air, when the concentration of hydroxyl radicals When the concentration is 5.00×10⁵ pieces/cm³, the degradation half-life is 55d (theoretical).

4. Other harmful effects ^[12] This substance is harmful to the environment and attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 45.54

2. Molar volume (cm³/mol): 101.8

3. Isotonic specific volume (90.2K ): 291.2

4. Surface tension (dyne/cm): 66.7

5. Polarizability (10^-24cm³): 18.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Hydrogen bond numberNumber of isomers: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecular poles Surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 8

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. Stability^[13] Stable

2. Incompatible substances^[14] Strong oxidants, strong bases, alkali metals, mercury and its compounds

3. Conditions to avoid contact^[15] Light, heat , friction, impact

4. Polymerization hazard^[16] No polymerization

5. Decomposition products^[17] Hydrogen iodide

Storage method

Storage Precautions^[18] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Avoid light. The packaging is sealed. They should be stored separately from oxidants, alkalis, alkali metals, and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by halogenation and hydrolysis of acetone (or ethanol). First add water, sodium iodide and acetone into the reaction pot, add ice and cool down to 10°C. Slowly add sodium hypochlorite while stirring until the end point is reached when no turbidity occurs, and control the temperature not to exceed 20°C. Let it stand for 1 hour, suck off the supernatant, take out the iodoform layer and filter. Wash the filter cake with water until it is neutral, and then wash it with distilled water until there is no chlorine radical. Then dry it at 35-40℃ to get the finished product. In addition, this product can also be prepared by reacting chloroform with methyl iodide.

Purpose

1. Used as a preservative and disinfectant in medicine and biochemistry.

2. Used as chemical intermediates and preservatives. ^[19]

acenaphthene

Published by BDMAEE on 2024-06-03 | Permalink

acenaphthene structural formula

Structural formula

Business number	01TN
Molecular formula	C12H10
Molecular weight	154.21
label	naphthoethane, Naphthaethyl ring, Versaphos, naphthyl ring, rylene, acenaphthene, Killer, acenaphthene, Er, rylene, Ethane naphthalene, Naphthylene ethylene, 1,2-Dihydroacemaphthylene, peri-Ethylenenaphthalene, 1,8-Ethylenenaphthalene, Aromatic hydrocarbons

Numbering system

CAS number:83-32-9

MDL number:MFCD00003807

EINECS number:201-469-6

RTECS number:AB1000000

BRN number:386081

PubChem ID:None

Physical property data

1.Characteristics: white needle-like crystals. ^[1]

2. Melting point (℃): 95^[2]

3. Boiling point (℃): 279 ^[3]

4. Relative density (water = 1): 1.024^[4]

5. Relative vapor density (Air=1): 5.32^[5]

6. Saturated vapor pressure (kPa): 1.33 (131.2℃)^[6]

7. Critical pressure (MPa): 3.1^[7]

8. Octanol/water partition coefficient: 3.92^[8]

9. Flash point (℃): 120^[9]

10. Explosion limit (%): 5.3^[10]

11. Lower explosion limit (%): 0.8^[11]

12. Solubility: insoluble in water, slightly soluble in ethanol, Soluble in chloroform, benzene, toluene, glacial acetic acid and petroleum ether. ^[12]

13. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -6307.3

14. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): 156.0

15. Crystal phase standard combustion heat (enthalpy) (kJ·mol^-1): -6221.6

16. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): 70.3

Toxicological data

1. Acute toxicity^[13] LD50: 600mg/kg (rat abdominal cavity)

2. Irritation strong> No data yet

3. Mutagenicity^[14] Microbial mutagenicity: Salmonella typhimurium spp. 0.5nmol/dish (48h). Cytogenetic analysis: hamster lung 10mmol/L (6h)

Ecological data

1. Ecotoxicity^[14]

LC50: 1.7mg/L (72h), 1.6mg/L (96h) (blackhead Minnow);

7.2mg/L (24h), 1.7mg/L (96h) (bluegill sunfish, static);

1.57mg/L (24h), 1.13mg/L��48h), 0.8mg/L (72h), 0.67mg/L (96h) (rainbow trout); 0.96mg/L (96h) (sugar shrimp, static)

EC50: 0.52mg/L (96h) (green algae); 0.5mg/L (96h) (Skeletonema costatum)

2. Biodegradability^[15]

Aerobic biodegradation (h): 295~2448

Anaerobic biodegradation (h): 1180~9792

3. Abiotic degradation Properties^[16]

Aqueous phase photolysis half-life (h): 3~60

Photolysis maximum light absorption wavelength range (nm ): 288~320

Photooxidation half-life in air (h): 0.879~8.79

Molecular structure data

1. Molar refractive index: 51.65

2. Molar volume (cm³/mol): 134.9

3. Isotonic specific volume (90.2K ): 357.2

4. Surface tension (dyne/cm): 49.2

5. Dielectric constant (F/m): 3.11

6. Polar Chemical rate (10^-24cm³): 20.47

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: 12

8. Surface charge: 0

9. Complexity: 155

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. Flammable and irritating to eyes, respiratory system and skin. Appropriate protective clothing should be worn for heavy use. Avoid contact with eyes and skin. In case of contact with eyes, rinse immediately with plenty of water.

2. Stability^[17] Stable

3. Incompatible substances^[18] Strong oxidizing agent

4. Conditions to avoid contact^[19] Heat

5. Aggregation hazards^[20] No aggregation

Storage method

Storage Precautions^[21]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 35℃. The packaging is sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. In high-temperature tar, it contains about 1.2%-1.8% acenaphthene. The wash oil separated from coal tar distillation is divided into various narrow fractions by distillation method, and industrial acenaphthene is produced from the 270-280°C fraction.

2. It can also be produced by the interaction between naphthalene and ethylene.

Purpose

1. Determination of aromatic aldehydes. Fungicides. Manufacturing of dyes and plastics.

2. Used as dye intermediates, pesticides, fungicides, etc. ^[22]

n-butyl methacrylate

Published by BDMAEE on 2024-06-03 | Permalink

N-butyl methacrylate structural formula

Structural formula

Business number	02CV
Molecular formula	C8H14O2
Molecular weight	142.20
label	n-Butyl isobutyrate, n-butyl methacrylate, butyl methacrylate, Butyl-2-methyl-2-acrylate, n-butyl methacrylate, 2-n-Butyl methacrylate, n-butyl methacrylate, Butyl methacrylate (containing stabilizer hydroquinone), n-Butyl methacrylate, 2-Methyl-2-propenoic acid butyl ester, 2-Methylacrylic acid butyl ester, BMA, paint solvents, petroleum additives, Electronic coating raw materials and intermediates

Numbering system

CAS number:97-88-1

MDL number:MFCD00009444

EINECS number:202-615-1

RTECS number:OZ3675000

BRN number:773960

PubChem number:24883107

Physical property data

1. Properties: colorless and transparent liquid with sweet and ester smell. ^[1]

2. Melting point (℃): -76.3~-74.9^[2]

3. Boiling point ( ℃): 160~163^[3]

4. Relative density (water=1): 0.90 (20℃)^[4]

5. Relative vapor density (air=1): 4.8^[5]

6. Saturated vapor pressure (kPa): 0.65 (20℃)^[6]

7. Heat of combustion (KJ/mol): -4891.7^[7]

8. Critical pressure (MPa ): 2.6^[8]

9. Octanol/water partition coefficient: 2.88^[9]

10. Flash Point (℃): 41; 54.4 (OC): 52.2 (OC) ^[10]

11. Ignition temperature: 294^[11]

12. Explosion upper limit (%): 8^[12]

13. Explosion lower limit (%): 2^[13] sup>

14. Solubility: Insoluble in water, miscible in alcohol and ether, and soluble in most organic solvents. ^[14]

Toxicological data

1. Acute toxicity: Mouse abdominal LD50: 1490 mg/kg; Rabbit transdermal LD50: 11300 mg/kg; Rat oral LD50: 20g/kg; Rat inhalation LC50: 19689mg/m3, 4 hours;

2. It is irritating to the eyes, respiratory system and skin, and may cause allergies in contact with the skin.

3. Acute toxicity^[15]

LD50: 16g/kg (rat Oral); 1490mg/kg (mouse intraperitoneal); 11300mg/kg (rabbit transdermal)

LC50: 19689mg/m³ppm (rat inhalation, 4h)

4. Irritation^[16] Rabbit transdermal: 500ul, mild irritation.

5. Subacute and…Sexual toxicity^[17] Rat oral administration: 5% LD50, 4 to 6 months (feeding), moderate accumulation.

Ecological data

1. Ecotoxicity^[18] EC50: 37~55mg/L (5, 15, 30min) (photobacteria, Microtox Test)

2. Biodegradability^[19] MITI-I test, initial concentration 100ppm, sludge concentration 30ppm, 38% degraded after 28 days.

3. Non-biodegradability^[20] In the air, when the hydroxyl radical concentration is 5.00×105 pieces/cm³, the degradation half-life is 17h (theoretical).

When the pH value is 11, the hydrolysis half-life is 4 hours.

4. Bioconcentration^[21] BCF: 91 (theoretical)

5. Other harmful effects^[22] This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 40.45

2. Molar volume (cm³/mol): 158.9

3. Isotonic specific volume (90.2K ): 360.3

4. Surface tension (dyne/cm): 26.4

5. Polarizability: 16.03

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 127

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. This product is basically the same as methyl methacrylate and has lower toxicity. The oral LD50 in rats is 20mL/kg body weight. The protection requirements are the same as those for methyl methacrylate.

2. Stability^[23] Stable

3. Incompatible substances^[24] Strong oxidants, strong acids, strong alkali

4. Conditions to avoid contact ^[25] Heat, light, ultraviolet rays , contact with air

5. Polymerization hazard^[26] Polymerization

Storage method

Storage Precautions^[27] Usually products contain polymerization inhibitors. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, and alkalis, 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Methacrylic acid and n-butanol undergo an esterification reaction under the catalysis of sulfuric acid, and then undergo salting out and distillation to obtain the finished product.

Methacrylic acid and n-butanol The esterification reaction is carried out in the presence of sulfuric acid catalyst and polymerization inhibitor hydroquinone, and then the finished product is obtained through salting out and distillation. See “butyl acrylate”. The reaction formula is as follows:

Purpose

1. Organic synthesis, preparation of embedding media for electron microscopy, adhesives for plastics and optical glasses, emulsifiers for textiles, leather shoes and papermaking, solvents for coatings, and petroleum additives.

2. Used as a soft monomer in the manufacture of acrylic solvent-based and emulsion-based adhesives. Its low viscosity polymer can be used as special coatings, paper and leather processing aids, fiber treatment agents, metal surface treatment agents, etc. Poly-n-butyl methacrylate produced from this product is a transparent elastic material and is widely used as the interlayer of aircraft cockpit safety glass and bulletproof glass such as automobiles, as well as precision radio equipment. It can also be copolymerized with the same series of unsaturated esters and acids to produce materials for various uses.

3. Mainly used to manufacture acrylate polymers and copolymers. Used in the manufacture of bulletproof glass and precision radio equipment, and used as oil additives in the petroleum industry.

4. Used in organic synthesis, binders for manufacturing plastics and optical glasses, and auxiliaries for textile, leather and papermaking. ^[28]

Acetyl chloride

Published by BDMAEE on 2024-05-30 | Permalink

Acetyl chloride structural formula

Structural formula

Business number	01JL
Molecular formula	C2H3ClO
Molecular weight	78
label	Chloroacetyl, Acetyl chloride, Acetyl chloride, Ethanoyl chloride, Aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:75-36-5

MDL number:MFCD00000719

EINECS number:200-865-6

RTECS number:AO6390000

BRN number:605303

PubChem number:24845125

Physical property data

1. Characteristics: colorless fuming liquid with a strong pungent odor. ^[1]

2. Melting point (℃): -112^[2]

3. Boiling point (℃): 51~52^[3]

4. Relative density (water=1): 1.11 (20℃)^[4]

5. Relative vapor density (air=1): 2.70^[5]

6. Saturated vapor pressure (kPa): 32 (20℃)^{[6 ]}

7. Heat of combustion (kJ/mol): -1099^[7]

8. Critical temperature (℃): 246 ^[8]

9. Critical pressure (MPa): 5.83^[9]

10. Octanol/water distribution Coefficient: -0.47^[10]

11. Flash point (℃): 4 (CC)^[11]

12. Ignition temperature (℃): 390^[12]

13. Explosion upper limit (%): 19^[13]

14. Lower explosion limit (%): 7.3^[14]

15. Solubility: soluble in acetone, ether, acetic acid, benzene and chloroform. ^[15]

16. Solubility parameter (J·cm^-3)^0.5：20.189

17. van der Waals area (cm²·mol^-1): 5.520×10⁹

18. van der Waals volume (cm³·mol^-1): 36.990

19. Liquid phase standard claims heat (enthalpy) (kJ· mol^-1): -275.2

20. Liquid phase standard hot melt (J·mol^-1·K^-1): 115.0

21. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -242.8

22. Gas phase standard entropy (J·mol^-1·K^-1): 295.21

23. Gas phase standard formation free energy (kJ·mol^-1): -205.1

24. Gas phase standard hot melt (J·mol^-1·K^-1): 67.89 p>

Toxicological data

1. Acute toxicity^[16] LD50: 910mg/kg (rat oral)

2. Irritation No data yet

3. Mutagenicity ^[17] Gene transformation and mitotic recombination: Drosophila melanogaster 62500μmol/L p>

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[18] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 5a (theoretical).

4. Other harmful effects^[19] This substance is dangerous to the environment.�, special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 16.19

2. Molar volume (cm³/mol): 70.0

3. Isotonic specific volume (90.2K ): 155.2

4. Surface tension (dyne/cm): 24.1

5. Polarizability (10^-24cm³): 6.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 33

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. It smokes in humid air and has a tear-inducing effect. Mixed with air can form explosive gas. If there is a spill or leak, neutralize it immediately with baking soda.

2. Stability^[20] Stable

3. Incompatible substances^[21] Water, alcohols, strong oxidants, strong alkali

4. Conditions to avoid contact ^[22] Heat, Humid air

5. Polymerization hazard^[23] Does not polymerize

6. Decomposition products^{[ 24]} Hydrogen chloride, phosgene

Storage method

Storage Precautions^[25]Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. The packaging must be sealed to prevent moisture. They should be stored separately from oxidants, alcohols, etc. and avoid mixed storage. It should not be stored for a long time to avoid deterioration. 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

Industrially, acetyl chloride can be produced by reacting ethylene with hydrogen chloride, or by reacting sodium acetate, sulfur dioxide and chlorine. Laboratory can be produced by reacting acetic acid, sodium acetate or acetic anhydride with various chlorinating agents. For example, it is obtained by reacting acetic anhydride with chlorosulfonic acid (or hydrogen chloride, carbon tetrachloride, or phosgene). It can also be obtained by reacting glacial acetic acid with benzoyl chloride (or silicon tetrachloride, phosphorus trichloride, chlorinated sulfurous acid, or phosphorus pentachloride). Operation Example 1: The ingredient ratio (molar ratio) is glacial acetic acid:phosphorus trichloride=3:1.2. Add glacial acetic acid to the reactor, stir slowly, and add phosphorus trichloride dropwise at room temperature within 10-15 minutes. Heat to increase the temperature and maintain 40-50°C for 0.5 hours. The reaction product is allowed to stand and separated to obtain crude acetyl chloride with a pure yield of about 70%. Operation Example 2 In a 3L three-necked flask, put 360g (6mol) glacial acetic acid and 552g toluene, heat to 50°C, add 510g (3mol) silicon tetrachloride dropwise within 30min, and keep it at 50°C until the hydrogen chloride gas is no longer violent. until it escapes. Then carry out fractional distillation and steam until the temperature at the top of the column is 80-85°C to obtain the crude product. The fine product is distilled again, and 50-65 fractions are taken to obtain 400g of acetyl chloride, with a yield of 85%. Raw material consumption quota: glacial acetic acid 850kg/t, phosphorus trichloride 1950kg/t.

Purpose

1. Determination of cholesterol and moisture in organic liquids, lead hydroxytetraethyl, etc.

2. Used in the manufacture of organic compounds, dyes and pharmaceuticals. ^[26]

Butyl isobutyrate

Published by BDMAEE on 2024-05-30 | Permalink

Butyl isobutyrate structural formula

Structural formula

Business number	02CU
Molecular formula	C8H16O2
Molecular weight	144.21
label	Butyl-2-methylpropionate, 2-Methylbutylpropionate, n-Butyl isobutyrate, (CH3)2CHCO2(CH2)3CH3, N-butyl isobutyrate, N-butyl 2-methylpropanoate, 2-Methyl-propanoic acid ester, 2-Methylpropanoic acidbutylester, Butyl ester of 2-methylpropanoic acid, Butyl isobutanoate, Butylisobutanoate, Isobutyric acid, butyl ester, Flavors and fragrances

Numbering system

CAS number:97-87-0

MDL number:MFCD00028773

EINECS number:202-614-6

RTECS number:UA2466945

BRN number:None

PubChem number:24900902

Physical property data

1. Properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.

2. Density (g/mL, 25℃): 0.862

3. Relative density (20℃, 4℃): 0.8618

4. Relative Density (25℃, 4℃): 0.7984^87.5

5. Boiling point (ºC, normal pressure): 155-156

6. Refractive index at room temperature (n²⁰): 1.4025

7. Refractive index: 1.401

8. Flash point (ºC): 45

9 . Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

19. Solubility : Miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerol and water.

Toxicological data

Rat acute oralLD50, rabbit transdermalLD50 are all > 5g/kg. In the closing condition�, The product was applied on rabbit skin and no irritation was found after 1 day. A two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.84

2. Molar volume (cm³/mol): 164.4

3. Isotonic specific volume (90.2K ): 372.5

4. Surface tension (dyne/cm): 26.3

5. Polarizability (10-24cm3): 16.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 97.4

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

None

Storage method

None

Synthesis method

1.Produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.

Purpose

Mainly used for preparing pineapple, apple and berry type flavors. It is used as a modifier for top fragrance in daily chemical fragrances.

1,1-dichloroethylene

Published by BDMAEE on 2024-05-30 | Permalink

1,1-dichloroethylene structural formula

Structural formula

Business number	01JK
Molecular formula	C2H2Cl2
Molecular weight	97
label	vinylidene chloride, Vinylidene chloride

Numbering system

CAS number:75-35-4

MDL number:MFCD00011653

EINECS number:200-864-0

RTECS number:YZ8061000

BRN number:1733365

PubChem number:24872048

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (℃): -122.6^[2]

3. Boiling point (℃): 31.7^[3]

4. Relative density (water = 1): 1.21^[4]

5. Relative vapor Density (air=1): 3.3^[5]

6. Saturated vapor pressure (kPa): 66.5 (20℃)^[6]

7. Heat of combustion (kJ/mol): -1095.9^[7]

8. Critical temperature (℃): 220.8^[8]

9. Critical pressure (MPa): 5.21^[9]

10. Octanol/water partition coefficient: 2.13^[10]

11. Flash point (℃): -19 (CC); -15 (OC) ^[11]

12. Ignition temperature (℃): 570^[12]

13. Explosion upper limit (%): 16^[13]

14. Lower explosion limit (%): 5.6^[14]

15. Solubility: insoluble in water. ^[15]

16. Viscosity (mPa·s, 20ºC): 0.3302

17. Flash point (ºC): 570

18. Heat of evaporation (KJ/mol, b.p.): 26.197

19. Heat of fusion (KJ/mol): 6.519

20. Heat of formation (KJ/mol, 25ºC, Liquid): 25.1

21. Specific heat capacity (KJ/(kg·K), 25.15ºC, constant pressure): 1.155

22. Heat of polymerization (KJ/mol): 60.7

23. Relative density (25℃, 4℃): 1.4249

24. Solubility parameter (J·cm^-3)^0.5: 16.813

25. van der Waals area (cm²·mol^-1): 6.110×10⁹

26. van der Waals volume (cm³·mol^-1): 41.430

27. Liquid phase Standard claimed heat (enthalpy) (kJ·mol^-1): -23.9

28. Liquid phase standard hot melt (J·mol^-1 ·K^-1): 112.4

29. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): 2.4

30. Gas phase standard entropy (J·mol^-1·K^-1): 287.98

31. Gas phase standard free energy of formation ( kJ·mol^-1): 25.4

32. Gas phase standard hot melt (J·mol^-1·K^-1)：66.93

Toxicological data

1. Acute toxicity^[12]

LD50: 200mg/kg (rat oral)

LC50: 6350ppm (rat inhalation, 4h)

2. Irritation No data available

3. Asia Acute and chronic toxicity^[13]

Animal exposure 0.379g/m³ and 0.199g/ m³, 8 hours a day, 5 days a week, liver and kidney damage will occur after a few months. Exposure below 0.099g/m³ will cause mild liver and kidney disease.

4. Mutagenic^[14]

Microbial mutagenicity: Salmonella typhimurium 5%��DNA damage: Rat inhalation 10ppm. Unprogrammed DNA synthesis: mice were orally administered 200 mg/kg. Cytogenetic analysis: hamster lung 250mg/L.

5. Teratogenicity^[15] The lowest toxic dose of inhalation (TCLo) in rats 6~15 days after pregnancy 80ppm (7h), causing developmental malformations of the musculoskeletal system.

6. Carcinogenicity^[16] IARC Carcinogenicity Comment: G3, insufficient evidence of carcinogenicity to humans and animals .

7. Others^[17] TCLo: 25ppm (human inhalation)

Ecological data

1. Ecotoxicity^[18]

LC50: 169mg/L (96h) (fathead minnow , static); 74mg/L (96h) (bluegill, static); 220ppm (96h) (red perch, static)

2. Biodegradability None Information

3. Non-biodegradability^[19] In the air, when the concentration of hydroxyl radicals is 5.00×10 When ⁵ pieces/cm³, the degradation half-life is 1.2d (theoretical).

Molecular structure data

1. Molar refractive index: 20.58

2. Molar volume (cm³/mol): 79.2

3. Isotonic specific volume (90.2K ): 173.7

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³): 8.15

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: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 27

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. Volatile and toxic. It has a tendency to self-polymerize and is easily oxidized by air. After oxidation, chlorine, hydrogen chloride, phosgene, formaldehyde and peroxide are generated. At the same time, this peroxide can promote the polymerization of monomers. It can form copolymers with various ethylene derivatives (such as vinyl chloride, styrene, etc.). Therefore, it is necessary to add a polymerization inhibitor or seal it with an aqueous solution of nitrogen, carbon dioxide, and alkali. Copper or brass poses a risk of forming explosive acetylene compounds.

2. It is easily polymerized under the action of light or catalyst, and can be copolymerized with vinyl chloride or acrylonitrile. It easily undergoes an auto-oxidation reaction with oxygen in the air to generate peroxides that are dangerous to explode. Peroxide slowly decomposes to form formaldehyde, phosgene and hydrogen chloride. Generally, a small amount of hydroquinone, phenols, and alkylamines are added as stabilizers. It reacts with chlorine at 40~50℃ to generate 1,1,2,2-tetrachloroethane. In the presence of anhydrous ferric chloride or aluminum trichloride, it reacts with hydrogen chloride to generate 1,1,1-trichloroethane.

3. Irritating skin and eyes. Inhaling high-concentration vapor can cause central nervous system paralysis and coma. Long-term inhalation of low-concentration vapor can cause damage to the liver and kidneys, and can cause tumors in animals and humans, so please pay attention to ventilation when using it. The inhalation lethal concentration for mice is 25209.5 mg/m3. The olfactory threshold concentration is 1985mg/m3. The maximum allowable concentration in the workplace is 40mg/m3 (USA).

4. Stability^[20] Stable

5. Incompatible substances^[21] Strong oxidants, acids, alkalis

6. Conditions to avoid contact^[22] Heating

7. Polymerization hazard^[23] Polymerization

8. Decomposition products^[24] Hydrogen chloride

Storage method

Storage Precautions^[25]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. It should not be stored for a long time to avoid deterioration. 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. Vinyl chloride chlorination method: Vinyl chloride is obtained by chlorination and alkaline hydrolysis. During the chlorination reaction, dichloroethane and s-tetrachloroethane are generated; during the alkaline hydrolysis process, 1,2-dichloroethane is generated. Among them, 1,1,2-trichloroethane is produced by removing hydrogen chloride to produce vinylidene chloride, which is a commonly used method in industry. According to the different alkali used, it can be divided into sodium hydroxide method, calcium hydroxide method and ammonium hydroxide method. The final product of the former has many by-products with a boiling point lower than 30°C and a high content of calcium acetylene chloride, but there is no environmental pollution; the final new technology of the latter has no by-products of calcium chloride and sodium chloride, and post-processing is easy. When using hydroxide, strong stirring is necessary to reduce the possibility of foaming, correspondingly increase the utilization factor of the equipment, and the amount of chloroacetylene generated can also be reduced to 1/10.
①Sodium hydroxide method:This method can be divided into two types. One is that all reactions are carried out in a continuous reactor, the batching ratio (NaOH:CH2ClCHCl2) is (1-1.2:1), and the content of sodium hydroxide is 10%-20%. The reaction temperature is 50-70°C, the product content is 94%, and the yield is 93.9%. The second method is to use sodium chloride-containing sodium hydroxide and 1,1,2-trichloroethane to convert into vinylidene chloride. This method directly uses electrolyte, and the sodium chloride generated after dehydrochlorination can be returned to the electrolysis system for recycling. Therefore, it is most suitable for the production of vinylidene chloride in chlor-alkali plants.
②Calcium hydroxide method: This method can be divided into four types. First, the raw material calcium hydride concentration is 200g/L, the calcium carbonate concentration is <20g/L, the calcium hydroxide excess is 50%, and the system temperature is 80°C at the beginning of the reaction, and then rises to 90-92°C. The crude vinylidene chloride obtained after the reaction is purified by distillation, and the yield can reach more than 80%. Secondly, since the control step of the reaction to generate vinylidene chloride is material transfer at the interface, a small amount of surfactant and water should be added to improve the contact effect. Third, in order to simplify the process, the reaction and distillation are combined in one tower. Fourth, first carry out the addition reaction of vinyl chloride and chlorine through the reactor, and then add 10% calcium hydroxide to convert 1,1,2-trichloroethane into vinylidene chloride. After refining, the product vinylidene chloride is obtained. Ethylene chloride.
③Ammonium hydroxide method: Xudao Company proposed to use ammonium hydroxide to replace sodium hydroxide and calcium hydroxide. The feed ratio is NH4OH:CH2ClCHCl2=2:1 (mol), the reaction temperature is 120℃, and the pressure is about 0.86MPa, conversion rate 52.1%, ammonium chloride, ammonia and unreacted 1,1,2-trichloroethane can be recycled. The chlorination reaction is carried out in a tower reactor. The tower is filled with trichloroethane. Iron rings are stacked in the tower as a catalyst. Chlorine and vinyl chloride are introduced from the bottom of the tower in a ratio of 1.05:1 (mol). The reaction temperature is controlled at 35-45℃. Since the reaction liquid of vinyl chloride and chlorine gas can circulate naturally depending on the temperature difference, it can also be forced to circulate using a pump. The reaction temperature is about 75°C and the pressure is normal pressure. The generated vinylidene chloride passes through the rough separation tower on the kettle and then through the rectification tower to purify and refine the product vinylidene chloride. At present, all domestic factories use kettle-type alkaline hydrolysis reactors, most of which operate intermittently. In the past, some people used 2.5%-3.0% milk of lime as alkali solution, but later switched to dilute sodium hydrochloride solution due to clogging of equipment. In the intermittent operation, the reaction temperature was raised to 85°C in the later stage of alkaline hydrolysis. As a result, the impurities in the crude vinylidene chloride increased significantly, which made refining difficult.

2. Alkaline chlorination method of ethyl chloride: This method uses 1,2-dichloroethane as raw material, and chlorides it into 1,1, 2-Trichloroethane, in addition to 1,2-dichloroethane and chlorine, 12% ethylene is also added to the reactants to accelerate the chlorination reaction of dichloroethane. Trichloroethane is purified in a low-boiling tower and a high-boiling tower and then reacts with a dilute alkali to remove a molecule of hydrogen chloride to obtain vinylidene chloride; crude vinylidene chloride is refined in a low-boiling tower and a high-boiling tower to obtain pure vinylidene chloride. Ethylene Products. The chlorination yield of the above process is 95.4%, the alkaline hydrolysis yield is 99.8%, and the product purity is as high as 99.9%.

3. Methyl chloroform thermal cracking hydrogen chloride method: This method uses vinyl chloride as raw material, and is added with hydrogen chloride to generate 1,1-dichloroethane; dichloroethane is chlorinated at a high temperature of 480°C , the main chlorinated liquid products obtained are vinylidene chloride, methyl chloroform (1,1,1-trichloroethane) and vinyl chloride. By-products include trichlorethylene, cis-dichloroethylene, trans-dichloroethylene, polychlorethane and hydrogen chloride. The chlorinated liquid is distilled to separate the above products, vinyl chloride and hydrogen chloride are returned to the addition process, trichlorethylene is sold as a commodity, methyl chloroform is cracked into vinylidene chloride by high temperature, the cracked mixture and the chlorinated liquid are combined and separated by distillation. Polymerization inhibitor is added to vinylidene chloride for sale as a commodity. 1,1-dichloroethane and 1,2-dichloroethylene are chlorinated in liquid phase at low temperature to form 1,1-dichloroethane and tetrachloroethane, and then sent to Enter the high temperature chlorinator.

4. Ethane chlorination and thermal cracking to remove hydrogen chloride: This method uses ethane as raw material, which is chlorinated at a high temperature of 426.6°C into hydrogen chloride, vinyl chloride, vinylidene chloride, ethyl chloride, A mixture of 1,1-dichloroethane and methyl chloroform is used to separate the above product by fractional distillation. Hydrogen chloride is used in the vinyl chloride hydrochlorination reactor; methyl chloroform is cracked at high temperature to decompose a molecule of hydrogen chloride to generate vinylidene chloride, which is combined with the chlorinated liquid for separation and purification to obtain the high-purity product vinylidene chloride.

5. High-temperature thermal dehydrochlorination method: First, preheat 1,1,2-trichloroethane to 250°C, and then pass it into a tubular reactor for decomposition reaction. The reaction temperature is 350-500°C. The advantage of this method is that the decomposition product hydrogen chloride can be utilized, but the by-product 1,2-dichloroethylene is more.

Purpose

1. This product is a copolymer based on (containing at least 80%), which can produce polyvinylidene with fire resistance. Various synthetic resins can be produced by copolymerizing 1,1-dichloroethylene with acrylonitrile, butadiene, acrylate, styrene, etc. Vinylidene chloride resin can be processed into fibers or films and used for surface coatings on paper or plastic films. Polyvinylidene chloride fiber can be used to produce fabrics, tents, insect nets, car seat cushions, etc. Polyvinylidene chloride film has lower air permeability and moisture permeability than other plastic films, and is suitable for food packaging. Copolymers with methacrylic acid, methyl methacrylate, etc. can be used in the film industry. Mainly used as raw material for the manufacture of vinylidene chloride resin and 1,1,1-trichloroethane. Because of its high volatility, it is usually not used as a solvent.

2. Used in the manufacture of various copolymers, synthetic fibers, adhesives and organicsynthesis. ^[26]

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