1 – Page 14 – BDMAEE

1,3-Butaneiol 1,3-Butaneiol

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VY
Molecular formula	C4H10O2
Molecular weight	90.12
label	(±)-1,3-butanediol, 1,3-Dihydroxybutane, 1,3-Butylene glycol, 1,3-Dihydroxybutane, β-Butylene glycol, D, softener, alcohol solvent

Numbering system

CAS number:107-88-0

MDL number:MFCD00004554

EINECS number:203-529-7

RTECS number:EK0440000

BRN number:1731276

PubChem number:24858732

Physical property data

1. Properties: colorless viscous liquid with bitter and sweet taste.

2. Boiling point (ºC, 101.3kPa): 203~204

3. Boiling point (ºC, 1.60kPa): 108

4. Boiling point (ºC ,1.33kPa): 98

5. Melting point (ºC): -54

6. Relative density (g/mL, 20/4ºC): 1.0053

7. Relative vapor density (g/mL, air=1): 3.2

8. Refractive index (n20ºC): 1.441

9. Refractive index (n25ºC): 1.439

10. Viscosity (mPa·s, 20ºC): 130.3

11. Viscosity (mPa·s, 25ºC): 103.9

12. Viscosity (mPa· s, 35ºC): 89

13. Flash point (ºC, open): 121

14. Fire point (ºC): 392.8

15. Heat of evaporation (KJ/mol, b.p.): 58.49

16. Heat of combustion (KJ/mol, liquid): 2491.2

17. Vapor pressure (kPa, 74ºC): 0.067

18. Critical temperature (ºC): 290.8

19. Critical pressure (MPa): 3.89

20. Lower explosion limit (%, V/V): 1.9

21. Solubility: Miscible with water, ethanol, acetone, methyl ethyl ketone, and dibutyl phthalate. Insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, phenol, 2-aminoethanol, mineral oil, cottonseed oil, etc.

22. Boiling point (ºC): 207

23. Critical density (g·cm^-3): 0.295

24 . Critical volume (cm³·mol^-1): 305

25. Critical compression factor: 0.217

26. Eccentricity factor: 1.146

27. Solubility parameter (J·cm^-3)^0.5: 26.974

28. van van der Waals area (cm²·mol^-1): 8.310×10⁹

29. van der Waals volume (cm³·mol^-1): 56.990

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -2570.0

31. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -433.2

32. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -2502.2

33. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -501.0

34. Liquid phase standard hot melt (J·mol^-1·K^-1): 236.4

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.

Standard Draize test: Rabbit, eye contact: 500 mg, severity of reaction: mild.

Standard Draize test: rabbit, eye contact: 500mg/24H, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 18610mg/kg; rat subcutaneous LD50: 20mg/kg; The mouse through the abdominal cavity LC50: 10276mg/kg;

Rabbit contacts LD50: ＞ 20 mg/kg; Guinea pigs LD50: 11mg/kg;

3, reproductive toxicity: rats Oral TDLo: 42360mg/kg (female rats are pregnant for 6-15 days);

4. The toxicity is similar to that of glycerol, which is slightly toxic and has no irritation to human mucous membranes and skin. Animals show symptoms during acute poisoning. Deep anesthesia.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 23.60

2. Molar volume (cm³/mol): 89.9

3. Isotonic specific volume (90.2K ): 222.1

4. Surface tension (dyne/cm): 37.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 9.35

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28.7

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 acids, acid chlorides, and acid anhydrides. Flammable liquids. It is hygroscopic and non-corrosive to metals.

2. The toxicity to higher animals is very low, lower than 1,4-butanediol. Rat oral LD502.8g/kg. In high doses, it has an anesthetic effect and has a certain inhibitory effect on the central nervous system. No obvious irritation to skin and mucous membranes.

3. Found in tobacco leaves.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, etc., 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.

2.Ordinary storage and transportation methods can be used. See glycerol.

Synthesis method

1. It is obtained by aldol condensation of acetaldehyde in alkaline water to 3-methylbutyraldehyde, and then hydrogenated and reduced.

2. From propylene and formaldehyde in the presence of sulfuric acid formed by condensation.

3.Use acetaldehyde condensation method. In the presence of sodium hydroxide, acetaldehyde is condensed to obtain butyraldehyde, and nickel is used as a catalyst. The crude product is obtained by hydrogenation, which is then cooled, separated from nickel, and distilled under reduced pressure.

Purpose

1. Used to prepare polyester resin, polyurethane resin, plasticizer, ink, etc. Also used as a wetting agent and softener for textiles, paper and tobacco.

2.Organic synthesis intermediates. Used to synthesize plastic additives, food additives, etc. Used as industrial solvent. It is used as a moisturizer in cosmetics and has good antibacterial effects. Can be used in various lotions, creams, toothpastes, etc. It is a good additive for various essential oils and dyes.

1,3-Dibromobutane 1,3-Dibromobutane

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VQ
Molecular formula	C4H8Br2
Molecular weight	215.91
label	1,3-Butylenebromide, 1,3-Butylene Bromide, CH3CHBrCH2CH2Br

Numbering system

CAS number:107-80-2

MDL number:MFCD00000152

EINECS number:203-520-8

RTECS number:None

BRN number:1731231

PubChem number:24849619

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25℃): 1.8

3. Relative density (20℃, 4℃): 1.7903

4. Relative Density (25℃, 4℃): 1.7824

5. Boiling point (ºC, normal pressure): 174

6. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -147.8

7. Refractive index (_D²⁰): 1.5080

8. Flash point (ºC): 173-176

9. Refractive index at room temperature (n²⁰): 1.5085

10. Refractive index at room temperature (n ²⁵): 1.5061

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

p>

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 36.00

2. Molar volume (cm³/mol): 121.3

3. Isotonic specific volume (90.2K ): 292.9

4. Surface tension (dyne/cm): 34.0

5. Polarizability (10-24cm3): 14.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28.7

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

SexQuality and Stability

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

Organic synthesis intermediates.

1,4-Thioxane-1,1-dioxide 1,4-Thioxane-1,1-dioxide

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VJ
Molecular formula	C4H8O3S
Molecular weight	136.17
label	1,4-thioxane-1,1-dioxane, 4,4-dioxo-1,4-oxathiane, 4,4-Dioxo-1,4-oxathiane, 1,4-Thioxane 1,1-Dioxide, Oxathiane4,4-Dioxide, P-Thioxanesulfone, Thioxanesulfone, Usafdo-38, 1,4-Oxathiane 4,4-Dioxide, 1,4lambda6-Oxathiane-4,4-Dione, 1,4-Thioxane 1,1-Dioxide, 4,4-Dioxo-1,4-Oxathiane

Numbering system

CAS number:107-61-9

MDL number:MFCD00011683

EINECS number:203-507-7

RTECS number:RP4375000

BRN number:110609

PubChem ID:None

Physical property data

1. Properties: white crystalline powder.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 131-133

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰): Not determined

8. Flash point (ºC): Not determined

8. p>

9. Specific rotation (ºC): 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: Undetermined

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: 200mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 29.07

2. Molar volume (cm³/mol): 104.0

3. Isotonic specific volume (90.2K ): 257.3

4. Surface tension (dyne/cm): 37.4

5. Polarizability (10-24cm3): 11.52

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.8

2. Number of hydrogen bond donors: 0

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 51.8

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 141

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

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

None

Tert-octylamine 1,1,3,3-Tetramethylbutylamine

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VA
Molecular formula	C8H19N
Molecular weight	129.24
label	2,4,4-Trimethyl-2-pentylamine, Tert-alkyl octylamine, tert-octylamine, 1,1,3,3-Tetramethylbutylamine, 2,4,4-Trimethyl-2-pentylamine, 2-Amino-2,4,4-trimethylpentane, tert-Octylamine, (CH3)3CCH2C(CH3)2NH2

Numbering system

CAS number:107-45-9

MDL number:MFCD00008053

EINECS number:203-491-1

RTECS number:EO3850000

BRN number:1732753

PubChem number:24898029

Physical property data

1. Characteristics: Colorless liquid , with a strong ammonia smell.

2. Density (g/mL,25℃）：0.81

3. Relative vapor density (g /mL,air=1):4.46

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):137-143

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰)：Undetermined

8. Flashpoint (ºC): 32

9. Specific optical rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, 25ºC):1.33

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

14. Critical temperature (ºC): Undetermined

2. Molar volume(m³/mol )：164.3

3. isotonic ratio(90.2K）：369.6

4. Surface Tension（dyne/cm)：25.5

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 16.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

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

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

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, 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

None

Purpose

Used as rubber accelerator, pesticide, dye, and intermediate in pharmaceutical manufacturing.

; FONT-SIZE: 9pt; mso-ascii-font-family: ‘Times New Roman’; mso-hansi-font-family: ‘Times New Roman’; mso-bidi-font-family: Arial; mso-font-kerning : 0pt”>(10^-24cm³）：

7. Polarizability: 16.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

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

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

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, 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

None

Purpose

Used as rubber accelerator, pesticide, dye, and intermediate in pharmaceutical manufacturing.

1,6-Hexanediamine 1,6-Diaminohexane

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	03HR
Molecular formula	C6H16N2
Molecular weight	116.21
label	1,6-diaminohexane, hexamethylenediamine, hexamethylenediamine, hexylmethylenediamine, hexanediamine, Hexanediamine, had methylene diamine, hexamethylene diamine, hexamethylene diamine, 1,6-diamino-hexane, 1,6-hexane diamine, Hardener, Rubber vulcanization accelerator

Numbering system

CAS number:124-09-4

MDL number:MFCD00008243

EINECS number:204-679-6

RTECS number:MO1180000

BRN number:1098307

PubChem number:24885120

Physical property data

1. Characteristics: colorless flaky crystals with ammonia smell. ^[1]

2. Melting point (℃): 42~45^[2]

3. Boiling point (℃) :205^[3]

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

5. Relative Vapor density (air=1): 4.01^[5]

6. Saturated vapor pressure (kPa): 2.00 (90℃)^[6]

7. Heat of combustion (KJ/mol): -4440^[7]

8. Critical pressure (MPa): 3.29^{[8 ]}

9. Octanol/water partition coefficient: 0.35^[9]

10. Flash point (℃): 71 (OC )^[10]

11. Explosion upper limit (%): 6.3^[11]

12. Explosion lower limit (%) ): 0.7^[12]

13. Solubility: Easily soluble in water, slightly soluble in ethanol, benzene and ether. ^[13]

Toxicological data

1. Acute toxicity^[14] LD50: 750mg/kg (rat oral); 1110mg/kg (rabbit dermal )

2. Irritation No data available

3. Subacute and chronic toxicity^[15] When rats were exposed to the drug at a concentration of 7 mg/m³ for 3 and a half months, histological changes were seen in the blood vessels of the lungs, liver, and kidneys. Repeated administration of hexamethylenediamine to guinea pigs caused anemia, weight loss, and microscopic examination of kidney and liver degeneration and mild myocardial degeneration.

4. Others^[16] The lowest oral toxic dose in rats (TDLo): 3g/kg (pregnant 6 to 16 days of administration), causing embryotoxicity and abnormal development of the liver system. The lowest oral toxic dose in rats (TDLo): 1840mg/kg (administered on 6th to 16th day of pregnancy), causing abnormal development of the genitourinary system.

Ecological data

1. Ecotoxicity^[17] LC50: 14mg/L (96h) (fish)

<strong�This process is similar to the hydrogenation of adiponitrile. Butadiene method (1) Cyanide chloride method: 1,3-butadiene and chlorine gas are chlorinated in a chlorination reactor at 200-250°C to generate 1,4-dichloro-2-butene (accounting for 66%) and 3,4-dichloro-1-butene (accounting for 33%). Dichlorobutene compound undergoes an isomerization reaction in the presence of calcium carbonate at 100-150°C with sodium hydroxide or ammonium as a catalyst at 50-100°C to generate 1,4-dicyano-1 -Butene. 1,4-dicyano-1-butene uses palladium as a catalyst and performs gas phase hydrogenation under normal pressure and 250°C to prepare ethanedinitrile. Ethylenediamine is obtained by catalytic hydrogenation of ethylene dinitrile.

(2) Direct hydrocyanation method: 1,3-butanedi Enene reacts with hydrocyanic acid in a liquid phase in the presence of a catalyst, and the reaction temperature is controlled at 100°C to generate an isomer mixture of pentenenitrile. After the mixture is separated and the isomers are isomerized into linear pentenenitrile, it is then added with hydrocyanic acid to form oxalonitrile, which is then catalytically hydrogenated to obtain ethylenediamine.

Purpose

1. Most of this product is used to synthesize nylon 66 and 610 resins. It is also used to synthesize polyurethane resin, ion exchange resin and hexamethylene diisocyanate, and is used as a curing agent for urea-formaldehyde resin, epoxy resin, etc., organic Cross-linking agents, etc. are also used as stabilizers and bleaching agents in the textile and paper industries, corrosion inhibitors for aluminum alloys, and chloroprene rubber emulsifiers. Hexamethylenediamine and hydrochloric acid form a salt below 28°C to obtain 1,6-hexamethylenediamine hydrochloride (6055-52-3), which can be used to produce the fungicide chlorhexidine acetate. Hexamethylenediamine also has some applications in the production of adhesives, aviation coatings and rubber vulcanization accelerators.

2. This product is used as a curing agent for urea-formaldehyde resin and epoxy resin. The dosage is 15 parts. The curing condition is 25℃ for 1 day, which can improve the flexibility of the product. This product is used to prepare nylon 66, nylon 610, adhesives and coatings, etc. Also used as rubber vulcanization accelerator.

3. Used in organic synthesis, production of polymers (such as nylon 66), and also used as epoxy resin curing agent and chemical reagent. ^[26]

1,4-Dioxane 1,4-Dioxane

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	03HC
Molecular formula	C4H8O2
Molecular weight	88.11
label	1,4-dioxane, 1,4-dioxane, dioxane, 1,4-dioxane, Glycol diether, Diethylene oxide, Dioxane, 1,4-Dioxacyclohexane, Dithylene dioxide, p-Dioxane, 1,4-Diethylenedioxide, Dehydrating solvents for organic synthesis, Lignin extractant, fumigation disinfectant, Ether and acetal solvents

Numbering system

CAS number:123-91-1

MDL number:MFCD00006571

EINECS number:204-661-8

RTECS number:JG8225000

BRN number:102551

PubChem number:24857850

Physical property data

1. Properties: colorless, transparent liquid with an ether smell. ^[1]

2. Melting point (℃): 11.8^[2]

3. Boiling point (℃): 101.3 ^[3]

4. Relative density (water = 1): 1.04^[4]

5. Relative vapor density (Air=1): 3.03^[5]

6. Saturated vapor pressure (kPa): 4.1 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2428.6^[7]

8. Critical temperature (℃): 312^[8]

9. Critical pressure (MPa): 5.14^[9]

10. Octanol/water partition coefficient: -0.27^[10]

11. Flash point (℃): 12 (CC); 18.3 (OC) ^[11]

12. Ignition temperature (℃): 180^[12]

13. Explosion limit (%): 22.2^[13]

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

15. Solubility: miscible with water and most organic solvents. ^[15]

16. Refractive index (n20ºC): 1.4229

17. Refractive index (n25ºC): 1.4203

18 . Viscosity (mPa·s, 20ºC): 1.3

19. Viscosity (mPa·s, 25ºC): 1.2

20. Viscosity (mPa·s, 30ºC): 1.087

21. Flash point (ºC, closed): 12.2

22. Flash point (ºC, open): 15.6

23. Fire point (ºC): 180

24. Heat of evaporation (KJ/mol): 35.80

25. Heat of fusion (KJ/mol): 12.5

26. Specific heat capacity (KJ/( kg·K), 20ºC): 1.72

27. Conductivity (S/m, 25ºC): <2×10^-8

28. Body expansion coefficient (K^-1, 20ºC): 0.001030

29. Body expansion coefficient (K^-1, 0~55ºC): 0.001070

30. Volume expansion coefficient (K^-1, 55ºC): 0.00113

31. Relative density (25℃, 4℃): 1.0281

32. Critical density (g·cm^-3): 0After frequent urination, the urine decreases and eventually stops urinating. At the same time, urea in the blood increases, leading to drowsiness, lethargy, and death after 2 to 3 days. Long-term exposure or inhalation of its vapor can irritate the eyes, nose, throat and lungs, and damage the liver, kidneys, brain and skin. The maximum allowable concentration in the workplace is 360mg/m3. When it exceeds 720mg/m3, it can cause symptoms such as headache and stomachache. Dioxane can be absorbed through the skin and cause poisoning. When in contact with the skin, rinse with plenty of water and wash with soap.

4. Stability^[25] Stable

5. Incompatible substances^[26] Strong oxidants, strong reducing agents, halogens

6. Conditions to avoid contact ^[27] Light, contact with air

7. Hazards of aggregation^[28] No aggregation

Storage method

Storage Precautions^[29]Stabilizers are usually added to products. Store 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, reducing agents and halogens, 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

Refining method: The main impurities are acetaldehyde, 2-methyl-1,3-dipentane, acetal, peroxide and moisture. When the impurity content is not large, metallic sodium can be added to reflux for 6 to 12 hours and then distilled directly. When containing a large amount of acetal, hydrolysis is required. Add 27 mL of concentrated hydrochloric acid and 200 mL of water to 2 L of dioxane and reflux for 12 hours. During the reflux process, diffuse nitrogen to remove the generated acetaldehyde; after cooling, add solid potassium hydroxide until it is no longer dissolved. Separate the water layer, add potassium hydroxide and dry for 24 hours. The preliminarily dried dioxane plus metallic sodium is refluxed for 6 to 12 hours, and then distilled in the presence of metallic sodium. Peroxide removal is the same as for diethyl ether. Add crushed sodium hydroxide to industrial dioxane to remove acidic substances and moisture. After filtering out the solid matter, distill it to obtain pure dioxane.

1. Ethylene glycol is obtained by dehydration under the catalysis of sulfuric acid. The reaction formula is as follows:

2. Ethylene oxide is obtained by direct dimerization. The reaction formula is as follows:

The above dimerization reaction is carried out in the presence of an acidic catalyst, and the catalyst can be sulfuric acid Sodium hydrogen, sulfuric acid and boron trifluoride, etc. When industrial-grade dioxane needs to be refined into a pure product, powdered sodium hydroxide can be added to the dioxane to remove acidic substances and moisture, filter out the solid matter and then distill it to obtain the finished product.
3. Diethylene glycol method The main reaction of intramolecular dehydration of diethylene glycol under the action of protic acid to produce dioxane is as follows:

Purpose

1. Used as a solvent for nitrocellulose, celluloid, cellulose resin, vegetable oil, mineral oil and oil-soluble dyes. It is also used in the manufacture of spray paints, varnishes, plasticizers, wetting agents, polishes, paint strippers, spices, preservatives, fumigants, deodorants and medical supplies. In addition, it is also used as a lignin extractant and to extract and separate lithium from sodium, potassium, and lithium chlorides.

2. Solvents for chromatographic analysis and commonly used solvents for non-aqueous titrations. It is also a solvent for cellulose acetate and its derivatives.

3. Used as solvent, emulsifier, and detergent. ^[30]

1,10-Decanediol 1,10-Decanediol

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	035U
Molecular formula	C10H22O2
Molecular weight	174.28
label	1,10-Dihydroxydecane, Decanediol, Decamethine glycol, Decanediol, Decamethylene glycol, Decylene glycol, Decamethylenediol, Decamethylene glycol, linear compound

Numbering system

CAS number:112-47-0

MDL number:MFCD00004749

EINECS number:203-975-2

RTECS number:HD8433713

BRN number:1698975

PubChem number:24893376

Physical property data

1. Properties: White needle-like crystals.

2. Relative density (25℃, 4℃): 0.850⁴¹³⁰

3. Relative density (20℃, 4℃): 0.883⁸⁰

4. Melting point (ºC): 73

5. Boiling point (ºC, normal pressure): 175.5¹⁵

6. Boiling point (ºC, 2.67KPa): 192

7. Crystal phase standard combustion heat (enthalpy) (kJ·mol^-1): -6385.8

8. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -693.5

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 70ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

p>

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: Easily soluble in alcohol and hot ether. Almost insoluble in cold water and petroleum ether.

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD: >500mg/kg

Ecological data

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 51.44

2. Molar volume (cm³/mol): 188.6

3. Isotonic specific volume (90.2K): 463.4

4. Surface tension (dyne/cm): 36.4

5. Polarization.�� (10^-24cm³): 20.39

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: 2

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 64.2

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

Avoid contact with strong oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire. Store away from oxidizing agents.

Synthesis method

1. Obtained from sebacic acid through esterification and reduction. 1. Esterification: Add sebacic acid, ethanol, benzene and p-toluenesulfonic acid into a reaction pot equipped with a water separator, heat to reflux, and bring water for about 4-5 hours until no water separates. Cool and filter to obtain decane. Crude diethyl diacid. The yield is 85%. 2. For reduction, first put diethyl sebacate and absolute ethanol into the reaction pot, then gradually add the metal sodium while stirring and cooling, and heat and reflux until the metal sodium is completely dissolved and no residue remains. Carry out steam distillation to recover ethanol, then add water to dilute, cool, and the precipitated crude product is recrystallized with benzene to obtain the finished product, with a yield of 54%.

2. Preparation method:

In a dry reaction bottle equipped with a stirrer, ventilation tube, reflux condenser (installed with a calcium chloride drying tube) and dropping funnel, add 65g of diethyl sebacate (2) ( 0.25mol), 800mL of absolute ethanol. Cool in ice water bath with stirring. Add 70g (3.0mol) of fresh sodium metal cut into pieces at one time, the reaction proceeds vigorously, and hydrogen gas escapes. After the reaction is stable, heat the water bath until the reaction of metallic sodium is complete. After cooling slightly, add 300 mL of water and evaporate the ethanol. Finally, distillation under reduced pressure was performed to remove residual ethanol. Add 600mL of hot water and let it cool. Separate the oil (retain the water layer) and solidify after cooling. The solid was washed with a small amount of water and dried under vacuum. The solid material was extracted with benzene four times (250 mL × 4), the benzene layers were combined, and decolorized with activated carbon. Concentrate to about 60 mL, add 200 mL of ethanol, filter, concentrate to about 60 mL, add an equal volume of benzene, and heat to dissolve. Cool and solid precipitates. After suction filtration and washing with diethyl ether, 32g of 1,10-decanediol (1) was obtained, mp 72~74°C, yield 73%. ^[1]

Purpose

Pharmaceutical intermediates.

1,2-Dichloroethane 1,2-Dichloroethane

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	02UK
Molecular formula	C2H4Cl2
Molecular weight	98.96
label	Symmetric dichloroethane, Ethylene dichloride, 1,2-Dichloroethane, Ethylene dichloride, 1,2-Bichloroethane, Ethylene dichloride, Sym-Dichloroethane, Ethylene chloride, EDC; Brocide, Aliphatic halogenated derivatives

Numbering system

CAS number:107-06-2

MDL number:MFCD00000963

EINECS number:203-458-1

RTECS number:KI0525000

BRN number:605264

PubChem ID:None

Physical property data

1. Characteristics: colorless or light yellow transparent liquid with an odor similar to chloroform. ^[1]

2. Melting point (ºC): -35.7^[2]

3. Boiling point (ºC): 83.5^[3]

4. Relative density (water = 1): 1.26^[4]

5. Relative vapor Density (air=1): 3.42^[5]

6. Saturated vapor pressure (kPa): 13.33 (29.4℃)^[6]

7. Heat of combustion (kJ/mol): -1243.9^[7]

8. Critical temperature (℃): 290^[8]

9. Critical pressure (MPa): 5.36^[9]

10. Octanol/water partition coefficient: 1.48^[10]

11. Flash point (℃): 13^[11]

12. Ignition temperature (℃): 413 ^[12]

13. Explosion upper limit (%): 16.0^[13]

14. Explosion lower limit (%) : 6.2^[14]

15. Solubility: Slightly soluble in water, miscible in ethanol, ether, chloroform and most common solvents. ^[15]

16. Critical density (g·cm^-3): 0.440

17. Critical volume (cm ³·mol^-1): 225

18. Critical compression factor: 0.259

19. Eccentricity factor: 0.288

20. Lennard-Jones parameter (A): 7.814

21. Lennard-Jones parameter (K): 253.6

22. Solubility parameter (J· cm^-3)^0.5：20.250

23.van der Waals area (cm²·mol^{– 1}): 6.300×10⁹

24. van der Waals volume (cm³·mol^-1): 43.700

25. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -132.84

26. Gas phase standard entropy (J·mol^-1·K^-1): 305.96

27. Gas phase standard free energy of formation (kJ·mol^-1): -74.2

28. Gas phase standard hot melt (J·mol^-1·K^-1): 77.32 p>

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -167.99

30. Liquid phase standard entropy (J·mol^-1·K^-1): 208.53

31. Liquid phase standard formation free energy (kJ·mol^-1 ): -82.42

32. Liquid phase standard hot melt (J·mol^{-1The method is to chlorine ethylene and chlorine in 1,2-dichloroethane medium to generate crude dichloroethane and a small amount of polychlorides, add alkali to flash evaporate to remove acidic substances and some high boiling substances, and wash with water until neutral , azeotropic dehydration and distillation to obtain the finished product.}

2. Ethylene oxychlorination method Ethylene is directly chlorinated with chlorine to form dichloroethane. The hydrogen chloride recovered from the cracking of dichloroethane to produce vinyl chloride, the oxygen-containing gas (air) and ethylene preheated to 150-200°C are passed through a copper chloride catalyst loaded on alumina at a pressure of 0.0683-0.1033MPa; React at a temperature of 200-250°C, and the crude product is cooled (condensing most of the trichloroacetaldehyde and part of the water); pressurized; refined to obtain the dichloroethane product.

3. From petroleum cracked gas or Direct chlorination of ethylene in coke ovens. In addition, 1,2-dichloroethane is also a by-product in the production of chloroethanol and ethylene oxide.

4. Wash the industrial product 1,2-dichloroethane with concentrated sulfuric acid until the acid layer is colorless, then wash it with 5% calcium hydroxide solution, then wash it once with water, and remove the water. layer. After drying with anhydrous calcium chloride, perform distillation. 1,2-Dichloroethane can form an azeotropic mixture with water, containing 8.9% water and having an azeotropic point of 7.7°C. Utilize this characteristic to remove a large amount of water and then dry and distill it to obtain pure 1,2-dichloroethane.

5. Suspend the catalyst ferric chloride, copper chloride or antimony chloride in dichloroethane as the reaction medium, introduce the gases ethylene and chlorine respectively for reaction, and control the reaction temperature to 50 ~70℃, reaction pressure 0.4~0.5 MPa:

The product obtained by the reaction is washed with water to remove the hydrogen chloride and catalyst, left to stand for layering, and the water layer is separated. Then it is washed with 1% to 2% sodium hydroxide, and the water layer is separated, followed by azeotropic distillation and steamed out. The azeotrope is allowed to stand to separate the water layer, and after drying, it is then distilled to obtain pure 1,2-dichloroethane.

Purpose

1. Mainly used as raw materials for vinyl chloride; ethylene glycol; oxalic acid; ethylenediamine; tetraethyl lead; polyethylene polyamine and benzoyl. It is also used as a solvent for grease, resin, rubber, dry cleaning agent, pesticide preformin, caffeine, vitamins, hormone extractant, wetting agent, soaking agent, petroleum dewaxing, anti-seismic agent, and is also used in pesticide manufacturing and pharmaceuticals. Methionin; the raw material of piperazine. In agriculture, it can be used as food; grain fumigant; soil disinfectant, etc.

2. Used for boron analysis, oil and tobacco extraction agent. Also used in the manufacture of acetyl cellulose.

3. Used as analytical reagents, such as solvents and standard materials for chromatographic analysis. It is also used in the extraction of oils and in organic synthesis.

4. Used as detergent, extraction agent, pesticide and metal degreasing agent.

5. Used as a solvent for wax, fat, rubber, etc. and as a grain insecticide. ^[31]

1,3-Butadiene 1,3-Butadiene

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	02UD
Molecular formula	C4H6
Molecular weight	54.09
label	butadiene, diethylene, vinyl vinyl, Butadiene, United ethylene, Butadiene, Butadiene residue, Two ethylene, Vinyl ethylene, bivinyl, Erythrene, Aliphatic hydrocarbons

Numbering system

CAS number:106-99-0

MDL number:MFCD00008659

EINECS number:203-450-8

RTECS number:EI9275000

BRN number:605258

PubChem number:24857754

Physical property data

1. Characteristics: slightly aromatic colorless gas. ^[11]

2. Melting point (℃): -108.9^[12]

3. Boiling point (℃): -4.4^[13]

4. Relative density (water = 1): 0.62^[14]

5. Relative Vapor density (air=1): 1.87^[15]

6. Saturated vapor pressure (kPa): 245.27 (21℃)^[16]

7. Heat of combustion (kJ/mol): -2541.0^[17]

8. Critical temperature (℃): 161.8^{[18 ]}

9. Critical pressure (MPa): 4.33^[19]

10. Octanol/water partition coefficient: 1.99^[20]

11. Flash point (℃): -76^[21]

12. Ignition temperature (℃) ：415^[22]

13. Explosion upper limit (%): 16.3^[23]

14. Explosion lower limit (%) %): 1.1^[24]

15. Solubility: Insoluble in water, soluble in most organic solvents such as acetone, benzene, acetic acid, and esters. ^[25]

16. Solubility parameter (J·cm^-3)^0.5：15.607

17.van der Waals area (cm²·mol^-1): 5.880×10⁹

18. van der Waals volume (cm³·mol^-1): 40.820

19. Critical density (g·cm^-3): 0.245

20. Critical volume (cm³·mol^-1): 221

21 .Critical compression factor: 0.270

22. Eccentricity factor: 0.193

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -2541.49

24. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): 110.0

25. Phase standard entropy (J·mol ^-1·K^-1): 278.78

26. Gas phase standard free energy of formation (kJ·mol^-1 ): 150.6

27. Gas phase standard hot melt (J·mol^-1·K^-1): 79.88

28. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -2519.4

29. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): 87.9

30. Liquid phase standard entropy (J·mol^-1·K^-1): 199.07

31. Liquid phase standard formation free energy (kJ·mol^-1)mages.basechem.org/internal/day_101009/201010090931194593.gif” alt=”” />　

2. Extraction method The C4 fraction produced by the ethylene cracking unit is extracted by solvent extraction method. According to the different solvents used, it can be divided into acetonitrile extraction method and N, N-dimethylformamide extraction method. (1) Acetonitrile extraction method uses acetonitrile as the extractant. The C4 fraction produced by the ethylene cracking unit is sent to Enter the butadiene extractive distillation tower, add acetonitrile at the top, and butene and a small amount of butane are discharged from the top of the tower; butadiene, alkynes and acetonitrile enter the first desorption tower, and the acetonitrile is desorbed and returned to the extractive distillation tower. Butadiene and alkynes enter the second extraction tower, and acetonitrile is added to the top of the tower. Butadiene comes out from the top of the tower and enters the water washing tower, and then undergoes distillation and dehydration to obtain polymer grade butadiene. (2) N,N-Dimethyl The methyl formamide extraction method uses N, N-dimethylformamide as the extractant. The C4 fraction is extracted twice and distilled twice to prepare qualified butadiene products. The first extraction removes more than butadiene. Impurities that are difficult to dissolve in N, N-dimethylformamide, such as butene and butane; the second extraction removes impurities that are more soluble in N, N-dimethylformamide than butadiene, such as vinyl Acetylene. The first distillation removes components lighter than butadiene, such as methyl acetylene; the second distillation removes components heavier than butadiene, such as cis-2-butene, 1,2- Butadiene, C5 fraction and high boiling point products, finally obtain more than 99.5% of 1,3-butadiene finished product.

3. Preparation from petroleum gas in large quantities, that is, from butene or butene-butadiene Catalytic dehydrogenation of alkane mixture can also be obtained directly by cracking naphtha and light oil.

Purpose

1. In terms of synthetic rubber, it is used to produce styrene-butadiene rubber, butadiene rubber, ethylene-propylene rubber, nitrile rubber, chloroprene rubber, styrene-butadiene latex, etc.; in terms of synthetic resin, it is used to produce ABS, BS, SBS, MBS, epoxidized polybutadiene resin, liquid butadiene oligomer, etc.; in organic chemical production, used to synthesize sulfolane, 1,4-butanediol, adiponitrile, anthraquinone, 1 , 4-hexadiene, cyclooctadiene, cyclododecatriene, etc.

2. Used to manufacture styrene-butadiene rubber, butadiene rubber, butadiene rubber, nitrile rubber and ABS resin, etc. It is an important monomer for synthetic rubber and synthetic resin, and also a raw material for the preparation of butanol and butanediol. Emulsion polymerization with styrene, acrylonitrile, etc. can produce styrene-butadiene latex and nitrile-butadiene latex used in adhesives and coatings; it can also be used as raw materials for manufacturing plasticizers, curing agents, and flame retardants.

3. Butadiene is a reagent widely used in organic synthesis. It is a synthetic intermediate and Diels-Alder reaction for elastic polymers, polybutadiene, polychloroprene and nylon. diene reagents in . It is mainly used in the synthesis of six-membered carbocyclic and heterocyclic compounds in organic synthesis ^[1]. Lewis acid, such as: AlCl₃, SnCl₄, BF₃, FeCl₃ or TiCl₄, which is beneficial to the cycloaddition reaction of 1,3-butadiene and α, β-unsaturated carbonyl compounds. Under the action of AlCl₃, cycloenone (n =2,3,4) undergoes cycloaddition reaction with butadiene to generate the expected cis adduct (Formula 1)^[2]. When R = H, the cis adduct is partially or completely isomerized into the more stable trans isomer.

Asymmetric Diels- Alder reactionThe cycloaddition reaction of 1,3-butadiene and methacrylate dienophile using camphoractimide in the presence of Lewis acid produces cyclohexene carboxylate adduct. The larger stereocoordinated metal will cause the methacrylate to produce the S-trans conformation (Formula 2)^[3].

With 1,3-D In the cycloaddition reaction of dienes, the addition reaction using sugar as a chiral auxiliary compound has stereoselectivity ^[4]. The reaction of 3-O-acryloyldihydro-L-rhamnose (R = pivaloyl) gives (R)-cycloadduct (R /S=95:5) (Formula 3).

Chiral titanium catalysts are used in Asymmetric Diels-Alder reaction of 1,3-butadiene. Under better asymmetric induction, other dienes can undergo stereoselective cycloaddition reactions. This catalyst can assist the exchange of the alkoxy group of the compound through diisopropoxytitanium dichloride and tartaric acid derivatives, and treat it with a cycloaddition compound for 24 hours at room temperature to obtain cyclohexene carboxylate with an optical purity of 93% ( Formula 4)^[5].

Butadiene can be passed through Diels- Alder reaction synthesizes the thiopyran ring structure in the molecule (Formula 5)^[6]. The Diels-Alder cycloaddition reaction of disulfide methyl phosphate and 1,3-butadiene is a new synthesis method of thiopyran derivatives. Lewis acid catalyst controls the reaction rate and selectivity (Formula 6)^[7].

New diene affinity compounds 2-(Trimethylsilyl)vinyl-9-BBN easily undergoes Diels-Alder reaction with butadiene. After the trihydroxyborane of the intermediate is oxidized, 2-(trimethylsilyl)cyclic ring is obtained. Hexenol (Formula 7)^[8].

1,3-Butadiene Reacting with cyanocuprate reagent (PhMe₂SiCu- CNLi), copper attacks the carbon atoms of the olefin end chain to generate an intermediate product, which is then reduced and eliminated, and copper (I) captures the anion. 1 , 4-addition reaction to generate cis product (Formula 8). When CO₂ is used as the nucleophile for this reaction, a 1,2-addition reaction occurs (Formula 9)^[9].

In the catalyst Pd(Ac)2, dichlorosilane and 1,3-butadiene only undergo a cyclization reaction to generate 2,5-divinylsilane (Formula 10, Formula 11)^[10].

4. Used for synthetic rubber, ABS resin, acid anhydride, organic synthesis intermediates, etc. ^[42]

0208/201202081426548423.gif” alt=”” />

Reaction of 1,3-butadiene with cyanocuprate reagent (PhMe₂SiCu- CNLi), copper Attack the carbon atom of the end chain of the olefin to generate an intermediate product, which is then reduced and eliminated. Copper (I) captures the anion and undergoes a 1,4-addition reaction to generate a cis product (Formula 8). And with CO₂If this reaction is carried out as a nucleophile, a 1,2-addition reaction will occur (Formula 9)^[9].

Under the catalysis of the catalyst Pd(Ac)₂, dichlorosilane and 1 , 3-butadiene only undergoes cyclization reaction to generate 2,5-divinylsilane (Formula 10, Formula 11)^[10].

4. Used in synthetic rubber, ABS resin, acid anhydride, organic synthesis intermediates, etc.^[42]

1,2-Dibromoethane 1,2-Dibromoethane

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	02U7
Molecular formula	C2H4Br2
Molecular weight	187.86
label	Ethylene dibromide, 1,2-dibromoethane, Ethylene dibromide, Symmetric dibromoethane, 1,2-Dibromethane, Ethylene dibromide, sym-Dibromoethane, Ethylene bromide, EDB, Aliphatic halogenated derivatives

Numbering system

CAS number:106-93-4

MDL number:MFCD00000233

EINECS number:203-444-5

RTECS number:KH9275000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Colorless and sweet liquid with chloroform smell. ^[1]

2. Melting point (℃): 9.97^[2]

3. Boiling point (℃): 131 ~132^[3]

4. Relative density (water = 1): 2.17^[4]

5. Relative Vapor density (air=1): 6.48^[5]

6. Saturated vapor pressure (kPa): 2.32 (30℃)^[6]

7. Critical pressure (MPa): 7.15^[7]

8. Octanol/water partition coefficient: 1.96^[8]

9. Solubility: Slightly soluble in water, miscible in most organic solvents. ^[9]

10. Viscosity (mPa·s, 25ºC): 0.01613

11. Heat of evaporation (KJ/mol, b.p.): 190.9

12. Heat of fusion (KJ/mol): 10.84

13. Heat of formation (KJ/mol, 25ºC, liquid): 80.805

14. Heat of combustion (KJ/mol, liquid): 1217.9

15. Specific heat capacity (KJ/(kg·K), constant pressure): 0.72

16. Conductivity (S/m, 25ºC ): 1.28×10^-11

17. Solubility (%, water, 25ºC): 0.54

18. Volume expansion coefficient (K^-1, 15~30ºC): 0.000958

19. Relative density (20℃, 4℃): 2.1791

20. Refractive index at room temperature (n²⁰): 1.5387

21. Solubility parameter (J·cm^-3)^0.5: 20.656

22.van der Waals area (cm²·mol^-1): 6.860×10⁹

23. van der Waals volume (cm³·mol^-1): 49.260

24. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -37.5

25. Gas phase standard entropy (J·mol^-1·K^-1): 329.74

26. Gas phase standard free energy of formation (kJ·mol^-1): -9.17

27. Liquid phase standard claims heat (enthalpy) (kJ ·mol^-1): -79.2

28. Liquid phase standard entropy (J·mol^-1·K^-1): 223.30

29. Liquid phase standard free energy of formation (kJ·mol^-1): -17.6

30. Liquid phase standard heat Melting (J·mol^-1·K^-1): 131.8

Toxicological data

1. Acute toxicity^[10]

LD50: 108mg/kg (rat oral);300mg/kg (rat transdermal); 300mg/kg (rabbit transdermal)

LC50: 14300mg/m³, (rat inhalation, 30min)

2. Irritation^[11] Rabbit transdermal: 1%, 14 days, severe irritation.

3. Mutagenicity^[12] Microbial mutagenicity: Salmonella typhimurium 500nmol/dish; Escherichia coli 20μl/dish. Sister chromatid exchange: human lymphocytes 10nmol/L. Micronucleus test: human lymphocytes 1mmol/L. DNA suppression: human lymphocytes 5ml/L. Mammalian somatic mutations: human lymphocytes 5mg/L.

4. Teratogenicity^[13] The lowest toxic dose of inhalation (TCLo) in rats 6~15 days after pregnancy 32ppm (23h), causing developmental malformations of the musculoskeletal system.

5. Carcinogenicity^[14] IARC Carcinogenicity Comment: G2A, possible human carcinogen.

6. Others^[15] The lowest toxic concentration for rats inhaled (TCLo): 80ppm (24h), causing The fetal rat dies. The lowest toxic concentration when inhaled by rats (TCLo); affects testicles, epididymis, vas deferens, gonads, urethra and male fertility index.

Ecological data

1. Ecotoxicity^[16] LC50: 18mg/L (48h) (bluegill sunfish)

2. Biodegradability^[17]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 48~360

3. Non-biodegradability^[18]

Photooxidation half-life in air (h): 257~2567

First-level hydrolysis half-life (h): 19272

4 .Other harmful effects^[19] This substance is harmful to the environment and special attention should be paid to mammals and birds.

Molecular structure data

1. Molar refractive index: 26.77

2. Molar volume (cm³/mol): 87.9

3. Isotonic specific volume (90.2K ): 216.0

4. Surface tension (dyne/cm): 36.4

5. Polarizability: 10.61

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 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

1. Partially decomposes under the action of light. Reacts with strong base to generate vinyl bromide.

2. The vapor is toxic and can cause anesthesia at high concentrations. It can cause pulmonary edema and death under general anesthesia. The lowest poisoning concentration in the air is 25×10-6. The lethal concentration by inhalation is 1000×10-6. Carcinogenic to rodents. The maximum allowable concentration in the air is 130×10-9. The steam irritates the respiratory tract and damages the liver and kidneys. Liquid contact with skin can cause ulcers. When contaminated, take off your coat immediately and dry your skin. The production site is required to be well ventilated and equipped with gas masks and protective clothing.

3. It has a moderate anesthetic effect and is easily absorbed by the skin. Its vapor can irritate the eye mucosa and upper respiratory tract. It has little anesthesia, but can cause dullness, depression, and vomiting. Taking 40g can cause death. Chronic poisoning can cause symptoms such as eyeball conjunctivitis, bronchitis, laryngitis, loss of appetite, depression and other symptoms. Potential carcinogen. The olfactory threshold concentration is 199.94mg/m3. The maximum allowable concentration in the workplace is 192.25 mg/m3.

4. Stability^[20] Stability

5. Incompatible substances^[21] Alkali metals, strong oxidants

6. Conditions to avoid contact^[22] Light and heat

7. Polymerization hazard^[23] No polymerization

8. Decomposition products^[24] Hydrogen bromide

Storage method

1. Storage precautions ^[25] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkali metals, and food chemicals, and avoid mixed storage. The storage area should be equipped with emergency release equipment and suitable containment materials.

2. The storage and transportation conditions and protection requirements are the same as (1) methyl bromide, and avoid contact with aluminum, magnesium, potassium, sodium, etc. or contact with strong alkali and chlorine-rich substances. The Joint International Air Transport Regulations are Article 727 Poison B.

Synthesis method

1. Ethylene bromination method: Industrial production uses non-catalytic addition of ethylene and bromine. The reaction rate increases as the reaction temperature increases. The presence of water vapor can accelerate the reaction. The exhaust gas contains excess ethylene and HBr. The HBr is removed by washing with water in the scrubber, and the excess ethylene is recovered.

2. Ethane bromination method .

3. Ethylene glycol and hydrogen bromide Acid reaction method.

Purpose

1. Used as a solvent in organic synthesis, pesticides, medicine, etc. It is used as a fuel additive for automobiles and aviation, a non-flammable solvent for celluloid, a fungicide for grains and fruits, and a pesticide for wood.

2. Used as a solvent, used in organic synthesis, manufacturing pesticides, pharmaceuticals, etc. ^[26]

.gif” alt=”” />

2. Ethane bromination method.

3. Reaction method of ethylene glycol and hydrogen bromide.

Purpose

1. Used as a solvent in organic synthesis, pesticides, medicine, etc. It is used as a fuel additive for automobiles and aviation, a non-flammable solvent for celluloid, a fungicide for grains and fruits, and a pesticide for wood.

2. Used as a solvent, used in organic synthesis, manufacturing pesticides, pharmaceuticals, etc. ^[26]