1 – Page 2 – Pu catalyst

1,3-Dichloro-2-propanol

Structural formula

Business number	02AS
Molecular formula	C3H6Cl2O
Molecular weight	128.99
label	α,γ-dichloroglycerol, CH2ClCH(OH)CH2Cl, Glycerol-α,γ-dichlorohydrin, sym-Dichloroisopropyl alcohol, Dichlorohydroxypropane, Solvents for nitrocellulose spray paints, paints and varnishes, celluloid adhesive

Numbering system

CAS number:96-23-1

MDL number:MFCD00000951

EINECS number:202-491-9

RTECS number:UB1400000

BRN number:1732063

PubChem number:24862332

Physical property data

1. Properties: Colorless and transparent liquid with ether smell.

2. Density (g/mL, 25/4℃): 1.3587

3. Relative vapor density (g/mL, air=1): 4.45

4. Melting point (ºC): -4

5. Boiling point (ºC, normal pressure): 176

6. Refractive index (n20ºC): 1.4837

7. Flash point (ºC): 73.9

8. Vapor pressure (kPa, 28ºC): 0.13

9. Solubility: 11% dissolved in water at 19℃. Miscible with alcohol and ether. Soluble in vegetable oils and most organic solvents.

10. Relative density (20℃, 4℃): 1.3638

11. Refractive index at room temperature (n²⁵): 1.4817

12. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -385.3

Toxicological data

1. Skin/eye irritation: Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 110mg/kg; rat inhalation LCLo: 125ppm/4H; mouse oral LD50: 25mg/kg; rabbit skin contact LD50: 800μL/ kg;

3. Chronic toxicity/carcinogenicity: Rat oral TDLo: 4550mg/kg/2Y-C;

4. Mutagenicity: Microbial Salmonella typhimurium mutation: 1 μmol/plate; E. coli mutation: 30 μmol/tube;

Hamster lungs Sister chromosome exchange: 250μmol/L;

5. It is a moderately toxic species and can easily invade the body through the respiratory tract and skin. Acute poisoning may occurDizziness, drunkenness, and drowsiness. A few hours later, epigastric pain, vomiting, increased body temperature, confusion, and decreased urine output occurred. Symptoms such as nasal and oral mucosa and subcutaneous bleeding, mild yellowing of the skin all over the body, fast and thin pulse, and drop in blood pressure may subsequently occur. TJ 36-79 stipulates that the maximum allowable concentration in workshop air is 5 mg/m3.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 27.13

2. Molar volume (cm³/mol): 98.7

3. Isotonic specific volume (90.2K ): 242.5

4. Surface tension (dyne/cm): 36.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.75

Compute chemical data

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

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 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28

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 acids, strong oxidants, strong reducing agents, acid chlorides, and acid anhydrides. In case of fire, it produces highly toxic phosgene. It is highly hygroscopic and releases hydrogen chloride quickly when it encounters water. Non-corrosive to metals when dry.

Chemical properties: 1,3-dichloro-2-propanol rapidly removes hydrogen chloride in alkaline solution to generate 3-chloro-1,2-epoxypropane. Oxidation with sodium dichromate and sulfuric acid produces α, α′-dichloroacetone. Oxidation with concentrated sulfuric acid produces chloroacetic acid. Heating in excess ethanol and sodium hydroxide solution produces 1,3-diethoxy-2-propanol.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the reaction of propylene chloride and hypochlorous acid.

2. Obtained from the reaction of glycerol and hydrogen chloride in the presence of glacial acetic acid. Raw material consumption quota: glycerol 796kg/t, hydrogen chloride 781.2kg/t, glacial acetic acid 66.2kg/t.

Refining method: vacuum distillation and refining.

3. Preparation method:

Add 90% glycerol (2) 500g (4.9mol) and 10g acetic acid into the weighed reaction bottle, install a vent tube deep into the bottom of the bottle, heat the oil bath, and control the temperature of the oil bath to 100 ~110℃. Dry hydrogen chloride gas (prepared by the reaction of ammonium chloride and sulfuric acid) is introduced. Hydrogen chloride gas is absorbed quickly at the beginning, and gradually slows down over time. When the mass increases by about 440g, stop flowing hydrogen chloride gas. After cooling, the hydrogen chloride is extracted under reduced pressure. Slowly add solid sodium carbonate to neutralize the acid in the reaction system until it becomes weakly alkaline. Water can be added appropriately to facilitate the reaction with sodium carbonate, about 200mL of water. The water layer was separated, and then distilled under reduced pressure to collect the fraction below 68°C/1.65kPa (about 110g) and the fraction between 68 and 75/1.65kPa (about 385g). The water in the first fraction is removed and re-distilled, and the 68-75/1.65kPa fraction is collected to obtain about 50g of product. The product of this fraction was re-distilled, and the fraction of 70~73/1.65kPa was collected to obtain 350g of 1,3-dichloro-2-propanol ^①(1), with a yield of 55%. Note: ① 1,3-dichloro-2-propanol can also be prepared by reacting allyl chloride and hypochlorous acid. The reaction formula is as follows. [1]

Purpose

Used in the synthesis of the antiviral drug ganciclovir, used as a solvent for cellulose acetate and ethyl fiber, and also used in the manufacture of epoxy resin, ion exchange resin, etc. Used as solvent for nitrocellulose spray paint, paint, varnish, and celluloid adhesive. Also used to prepare ion exchange resin and 3-chloro-1,2-epoxypropane, etc.

1,3-dibromo-2-propanol

Structural formula

Business number	02AQ
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	1,3-dibromoisopropanol, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-isopropylalcohol, Multifunctional solvents, Raw materials for organic synthesis

Numbering system

CAS number:96-21-9

MDL number:MFCD00000216

EINECS number:202-489-8

RTECS number:UB0200000

BRN number:None

PubChem number:24863033

Physical property data

1. Properties: colorless oily liquid with special odor.

2. Density (g/mL, 25/4℃): 2.1202

3. Boiling point (ºC, normal pressure): 219 (partially decomposed)

4. Boiling point (ºC, 5kPa): 124

5. Boiling point (ºC, 0.9kPa): 82~83

6. Refractive index (25ºC): 1.5495

7. Flash point (ºC): 46

8. Solubility: soluble in alcohol and ether, insoluble in water.

9. Relative density (20℃, 4℃): 2.1364

10. Refractive index at room temperature (n²⁰): 1.5531

Toxicological data

1. Acute toxicity: Mouse intraperitoneal LD50: 150mg/kg;

2. Mutagenicity: Microbial Salmonella typhimurium mutation: 100μmol/plate; Cellular DNA inhibition: 1600μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

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 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28

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 stereocentersNumber of � bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Irritating. It will oxidize and turn yellow if left in the air for a long time.

Storage method

None

Synthesis method

Obtained from the reaction of glycerol with red phosphorus and bromine. Mix glycerol and red phosphorus evenly, add bromine dropwise while stirring, and cause an exothermic reaction with a temperature of about 80°C. After adding the bromine, leave it overnight and distill under reduced pressure. The distillate is washed twice with 10% sea wave, dried with anhydrous sodium carbonate, filtered off the desiccant and then fractionated. The 110-112°C (2.66kPa) fraction is collected. Finished product.

Purpose

Used as solvent and organic synthesis intermediate.

1,1-Dimethyl-4-phenylpiperazinium iodide

Structural formula

Business number	016K
Molecular formula	C12H19IN2
Molecular weight	318.20
label	1-Methyl-4-phenylpiperazinium 1-Methiodide

Numbering system

CAS number:54-77-3

MDL number:MFCD00011976

EINECS number:200-213-0

RTECS number:TM3385000

BRN number:3746109

PubChem number:24277832

Physical property data

1. Character:Crystal.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 234~238

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

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 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. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 18500ug/kg; mouse subcutaneous LD50: 1030 mg/kg; mouse intravenously LD50: 1600ug/kg; mouse intramuscular LD50: 28mg/kg;
Rabbit vein: 1 mg/kg

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 173

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: 2

Properties and stability

None

Storage method

This product should be kept sealed in a cool place.

Synthesis method

None

Purpose

For biochemical research. Ganglionic stimulants.

1,2,3-Trichloropropene (cis-trans isomer mixture)

Structural formula

Business number	02AN
Molecular formula	C3H3Cl3
Molecular weight	145
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-19-5

MDL number:None

EINECS number:None

RTECS number:UD2450000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.414

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 142

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.5030

8. Flash point (ºC): Undetermined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water. Soluble in ethanol and chloroform.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 616mg/kg; Rat inhalation LCLo: 500ppm/4H; Rabbit skin contact LD50: 640μL/kg;

3 , Other multi-dose toxicity: rats inhaled TCLo: 36ppm/6H/4W-C;

4. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 1μmol/plate;

DNA inhibition of human HeLa cells: 1700μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.39

2. Molar volume (cm³/mol): 105.6

3. Isotonic specific volume (90.2K ): 250.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability (10-24cm3): 12.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

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:

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

7 , Number of heavy atoms: 6

8, Surface charge: 0

9, Complexity: 57.1

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic, irritating to human lungs and stomach. Because the product contains a small amount of chloroacetone, it has tear-inducing properties. Protective equipment should be worn during operation and should be replaced immediately if it is attached to clothing.
　

Storage method

For personal use, it is transported by pipeline; for export, it can be packed in iron drums.

Synthesis method

The preparation method is to add tetrachloropropane and ethanol into the reaction kettle, stir and heat to reflux, add potassium hydroxide in batches within 1 hour, complete the addition and reflux for 2 hours, cool, filter, and wash the filtrate twice with water. The water layer is extracted with dichloroethane, combined with the oil layer, desolvated, and distilled under reduced pressure. The 74-91°C/13.3 kPa fraction is collected as the finished product.

Purpose

Used as an intermediate for the herbicide oatmein.

It is mainly used as an intermediate for the pesticides and herbicides Ovenamidine and Odontamine No. 1, and is also a raw material for manufacturing special plastics.

1,2,3-Trichloropropane

Structural formula

Business number	02AM
Molecular formula	C3H5Cl3
Molecular weight	147
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-18-4

MDL number:MFCD00000946

EINECS number:202-486-1

RTECS number:TZ9275000

BRN number:1732068

PubChem number:24869995

Physical property data

1. Properties: colorless to light yellow liquid with chloroform smell. ^[1]

2. Melting point (℃): -14.7^[2]

3. Boiling point (℃): 156.8^[3]

4. Relative density (water=1): 1.39 (20℃)^[4]

5. Relative vapor density (air = 1): 5.0^[5]

6. Saturated vapor pressure (kPa): 1.33 (46℃)^[6]

7. Heat of combustion (kJ/mol): -1733.0^[7]

8. Critical pressure (MPa): 3.87^[8]

9. Octanol/water partition coefficient: 2.27^[9]

10. Flash point (℃): 71.1 (CC); 82.2 (OC) ^[10]

11. Ignition temperature (℃): 304^[11]

12. Explosion upper limit (%): 12.6^[12]

13. Explosion lower limit (%): 3.2^[13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether, oils, lipids, and paraffin. ^[14]

15. Viscosity (mPa·s, 20ºC): 0.2505

16. Flash point (ºC, closed): 73.3

17. Flash point (ºC, open): 78.9

18. Vapor pressure (kPa, 9.0ºC): 0.13

19. Vapor pressure (kPa, 46.0ºC ): 1.33

20. Heat of evaporation (KJ/mol, b.p.): 40.56

21. Heat of combustion (KJ/mol, liquid): 1735.9

22. Specific heat capacity (KJ/(kg·K), 20ºC): 1.235

23. Volume expansion coefficient (K^-1, 20ºC): 0.00096

24. Relative density (25℃, 4℃): 1.3832

25. Refractive index at room temperature (n²⁵): 1.4812

26. Solubility Parameter (J·cm^-3)^0.5: 20.148

27.van der Waals area (cm²·mol ^-1): 8.690×10⁹

28. van der Waals volume (cm³·mol^-1): 62.720

29. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -182.9

30 .Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -230.6

31. Liquid phase standard hot melt (J·mol^-1·K^-1): 172.4

Toxicological data

1. Acute toxicity^[15]

LD50: 108μl (150mg)/kg (rat oral); 369mg/kg ( Mouse oral); 372μl (517mg)/kg (rabbit transdermal)

LC50: 3400mg/m³ (mouse inhalation, 2h)

2. Irritation^[16]

Rabbit transdermal: 500μl (24h), mild irritation.

Rabbit eye: 100μl, moderate irritation.

3. Mutagenicity ^[17] Microbial mutagenicity: Salmonella typhimurium 500ng/dish. DNA damage: human lymphocytes 2mmol/L. Cytogenetic analysis: Rats inhaled 800μg/L. Sister chromatid exchange: hamster lung 300 μmol/L.

4. Carcinogenicity^[18] IARC Carcinogenicity��Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity^[19]

LC50: 42mg/L (7d) (Rainbow killifish); 109mg/L (48h) (Medaka)

EC50: 45mg/L (24h) (Daphnia)

2. Biodegradability ^[20]

Aerobic biodegradation (h): 4320~8640

Anaerobic biodegradation (h): 17280~34560

3. Non-biodegradability^[21]

Photooxidation half-life in air (h): 61~613

First-order hydrolysis half-life (h ): 44

4. Other harmful effects ^[22] This substance is harmful to the environment and has an accumulation effect in groundwater.

Molecular structure data

1. Molar refractive index: 30.45

2. Molar volume (cm³/mol): 112.5

3. Isotonic specific volume (90.2K ): 264.2

4. Surface tension (dyne/cm): 30.3

5. Polarizability: 12.07

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: 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: 25.2

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

1. It is slightly corrosive to metals. When water is present, it decomposes into highly corrosive hydrogen chloride. Light can accelerate this decomposition. The acidity of 1,2,3-trichloropropane that has been stored or recycled for a long time should be checked before use. Toxic gases are produced during pyrolysis or combustion, so contact with red-hot objects should be avoided.

2. When heated with solid potassium hydroxide, hydrogen chloride is removed, and the main product of the reaction is 1,3-dichloropropene and a small amount of 2,3-dichloropropene. It is heated under pressure with water or sodium bicarbonate aqueous solution in the presence of copper to generate glycerin.

3. Stability^[23] Stable

4. Incompatible substances^[24] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact^[25] Moist air, light, heat

6. Polymerization hazard^[26] No polymerization

7. Decomposition products^[27] Hydrogen chloride

Storage method

Storage Precautions^[28] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. α-Propylene chloride chlorination method: Propylene is chlorinated at high temperature to obtain allyl chloride. After washing and separation, it is then chlorinated at low temperature and fractionated to obtain the finished product.

2. Dichloroisopropanol Law.

Purpose

1. Used to produce pesticides, organic synthesis, and gas chromatography comparison samples. Used as a paint stripper for varnishes and coatings, and a solvent for engine cleaning. It can also be used as a raw material for pesticides such as chlormequat and Oat Di No. 1.

2. Used as solvent and intermediate. ^[29]

1,2-Dibromo-3-chloropropane

Structural formula

Business number	02AG
Molecular formula	C3H5Br2Cl
Molecular weight	236.33
label	Dibromochloropropane, 3-Chloro-1,2-dibromopropane, Fumazone, Nemagon, Nemazont, Dibromochloropropane, soil fumigant, nematicides, Halogenated hydrocarbon solvents

Numbering system

CAS number:96-12-8

MDL number:MFCD00039365

EINECS number:202-479-3

RTECS number:TX8750000

BRN number:1732077

PubChem number:24862844

Physical property data

1. Properties: light yellow liquid with pungent odor.

2. Relative density (g/mL, 20/4℃): 2.081

3. Relative vapor density (g/mL, air=1): 8.2

4. Melting point (ºC): 6

5. Boiling point (ºC, normal pressure): 200

6. Boiling point (ºC, 1.33KPa): 196

7. Refractive index (25ºC): 1.553

8. Flash point (ºC): 77

9. Saturated vapor pressure (kPa, 21ºC): 0.12

10. Solubility: Slightly soluble in water, soluble in ethanol, acetone, hydrocarbons, etc. Miscible with oils, dichloropropane and isopropyl alcohol.

Toxicological data

1. Irritation: Rabbit transdermal: 10 g severe irritation. Rabbit eye: 1% mild irritation.

2. Acute toxicity: Oral LD5O in rats: 170mg/kg

Oral LD5O in mice: 260mg/kg

Inhalation LC50 in rats: 154ppm, 4 hours 3. Harmful to human body. It is highly toxic and has been found to be carcinogenic in oral tests on mice.

Ecological data

This substance is harmful to the environment. Special attention should be paid to the pollution of water and air. It is extremely destructive to the atmospheric ozone layer.

Molecular structure data

1. Molar refractive index: 36.21

2. Molar volume (cm³/mol): 116.1

3. Isotonic specific volume (90.2K ): 291.6

4. Surface tension (dyne/cm): 39.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.35

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: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

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

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the atomic configuration Number of centers: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15, number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Add 3-chloropropene and bromine at normal pressure and 10-25°C, and the reaction product is purified by vacuum distillation. Add the original drug to the emulsifier and xylene, and emulsify at 55-60°C for half an hour to make an 80% emulsion. Raw material consumption quota: 3-chloropropene (92%) 310kg/t, liquid bromine 600kg/t

Purpose

Mainly used as solvent, soil fumigant, and nematicide.

1,2,3-tribromopropane

Structural formula

Business number	02AF
Molecular formula	C3H5Br3
Molecular weight	280.78
label	tribromopropane, s-Tribromopropane, sym-Tribromopropane, BrCH2CH(Br)CH2Br, nematicides, Halogenated hydrocarbon solvents, aliphatic compounds

Numbering system

CAS number:96-11-7

MDL number:MFCD00017884

EINECS number:202-478-8

RTECS number:TZ8300000

BRN number:1732082

PubChem number:24848905

Physical property data

1. Properties: colorless or light yellow liquid, irritating

2. Density (g/mL, 20/4℃): 2.4209

3. Relative density (25℃, 4℃): 2.4107

4. Melting point (ºC): 76.2

5. Boiling point (ºC, normal pressure): 220

6 . Refractive index at room temperature (n²⁵): 1.5836

7. Refractive index (n20ºC): 1.5862

8. Flash point (ºC): 94

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. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

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

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

19. Solubility: soluble in ethanol, ether and chloroform, insoluble in water

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Reproductive toxicity

Rat oral TDLo: 250mg/kg (male rats 5 days old before mating); rat intraperitoneal TDLo: 23869 μg/kg (male rats 1 day before mating);

3. Mutagenicity

Microbial Salmonella typhimurium mutation: 1 μmol/plate ;

Microbiological Salmonella typhimurium mutation: 500μg/plate;

Transperitoneal DNA damage in rats: 1404μg/kg;

DNA damage in rat testicles : 1μmol/L;

Rat oral dominant lethal test: 250mg/kg/5D; Toxic, harmful if inhaled or taken.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.10

2. Molar volume (cm³/mol): 117.9

3. Isotonic specific volume (90.2K): 305.3

4. Surface tension (dyne/cm): 44.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.50

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

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:

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

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants. Avoid contact with skin as it may cause irritation.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. 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. Preparation method:

In a reaction bottle equipped with a stirrer, reflux condenser (equipped with a calcium chloride drying tube), dropping funnel, and thermometer, add 182g (1.5mol) of allyl bromide ^① (2) ), 250mL dry carbon tetrachloride. Cool to -5°C in an ice-salt bath, add 255g (1.6 mol) of dry bromine dropwise from the dropping funnel, and control the dropping speed to raise the reaction solution to 0°C, and complete the addition in about 1.5 hours. Slowly warm to room temperature and continue stirring for 30 min. The solvent was distilled under reduced pressure, and then the fraction at 92-93°C/1.33kpa was collected to obtain 400g of almost colorless liquid 1,2,3-tribromopropane (1), with a yield of 95%. Note: ① Allyl bromide is best treated before use. The treatment method is as follows: first dry with anhydrous calcium chloride, then distill, and collect the fraction at 69~72°C. ^[1]

Purpose

Used in nematicides, solvents, and organic synthesis intermediates.

1,2-Epoxyphenylethane

Structural formula

Business number	02AD
Molecular formula	C8H8O
Molecular weight	120.15
label	Epoxyphenylene oxide, styrene epoxide, α,β-epoxystyrene, Styrene-7,8-oxide, Phenyloxirane, α,β-Epoxystyrene, 1,2-Epoxystyrene, Epoxy resin thinner, Ether and acetal solvents

Numbering system

CAS number:96-09-3

MDL number:MFCD00005121

EINECS number:202-476-7

RTECS number:CZ9625000

BRN number:108582

PubChem number:24899628

Physical property data

1. Properties: colorless to light yellow liquid with aromatic smell.

2. Relative density (g/mL, 25/4℃): 1.0469

3. Relative vapor density (g/mL, air=1): 4.14

4. Melting point (ºC): -37

5. Boiling point (ºC, 101.3kPa): 194

6. Boiling point (ºC, 3.33kPa): 91

7. Refractive index (20ºC): 1.535

8. Flash point (ºC): 79

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): 497.8

11. Vapor pressure (mmHg, 20ºC): <1

12. Saturated vapor pressure ( kPa, 20ºC): 0.048

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) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): 22.0

18. Lower explosion limit (%, V/V): 1.1

19. Solubility: insoluble in water, miscible in methanol, ether, tetrachloride Carbon, benzene, acetone, chloroform.

Toxicological data

1. Acute toxicity: rat oral LD50: 2000mg/kg; rabbit transdermal LD50: 2830mg/kg

2. Can be absorbed into the body through inhalation, skin and ingestion. This substance irritates the eyes and skin, causes dizziness, drowsiness, confusion, vomiting, and causes skin allergies. This substance may be a human carcinogen under long-term or repeated exposure.

Ecological data

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

Molecular structure data

1. Molar refractive index: 35.27

2. Molar volume (cm³/mol): 108.4

3.� Isotonic specific volume (90.2K): 278.0

4. Surface tension (dyne/cm): 43.2

5. Dielectric constant:

6. Even Polar distance (10^-24cm³):

7. Polarizability: 13.98

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 12.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.7

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, acids, and alkalis. It is flammable and can form explosive mixtures with air.

2. Chemical properties: Under the action of acid, alkali or certain metal salts, the substance may polymerize when heated to 200°C.

3. For its toxicity and protection, please refer to ethylene oxide.

4. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, acids, and alkalis, 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.

Stored in a cool, dry, ventilated warehouse, away from fire and heat sources, moisture-proof, sun-proof, and sealed. Store and transport according to general chemical regulations.

Packed in 200kg galvanized iron drum

Synthesis method

1. Mix 42g peroxybenzoic acid, 30g styrene and 400ml chloroform, and keep at 0℃ for 24h. Take a sample to check and there should be a slight excess of peroxybenzoic acid. Wash the reaction product with excess 10% sodium hydroxide solution to remove benzoic acid. Then wash with water to remove alkali, dry over anhydrous sodium sulfate, collect the 188-192°C fraction by distillation, and obtain 24-26g of styrene oxide.

2. Epoxyphenylene oxide is obtained from styrene, sodium bromide, sulfuric acid and liquid caustic soda through halogenation reaction, saponification reaction and distillation.

Purpose

Used as pharmaceutical and spice intermediates. It is used as an intermediate in the production of benzene glycol and its derivatives, and also as a diluent in the epoxy resin industry.

1,2,4,5-Tetrachlorobenzene

Structural formula

Business number	02A7
Molecular formula	C6H2Cl4
Molecular weight	215
label	None

Numbering system

CAS number:95-94-3

MDL number:MFCD00000549

EINECS number:202-466-2

RTECS number:DB9450000

BRN number:1618315

PubChem number:24848038

Physical property data

1. Character: white flakes^[1]

2. Melting point (℃): 139~142^[2]

3. Boiling point (℃): 243~246^[3]

4. Relative density (water=1): 1.73 (10℃)^{[4 ]}

5. Relative vapor density (air=1): 7.4^[5]

6. Saturated vapor pressure (kPa): <0.013 (25℃)^[6]

7. Critical temperature (℃): 489.8^[7]

8 .Critical pressure (MPa): 3.38^[8]

9. Octanol/water partition coefficient: 4.64^[9]

10. Flash point (℃): 155 (CC) ^[10]

11. Solubility: insoluble in water, slightly soluble in ethanol, soluble in benzene and ether and chloroform. ^[11]

12. Vapor pressure temperature (ºC, 5.33kPa): 146

13. Vapor pressure temperature (ºC, 8.0kPa) :157.7

14. Vapor pressure temperature (ºC, 13.3kPa): 173.5

15. Vapor pressure temperature (ºC, 26.7kPa): 196

16. Vapor pressure temperature (ºC, 53.3kPa): 220.3

17. Vapor pressure temperature (ºC, 101.3kPa): 245

18. Gas phase standard entropy (J ·mol^-1·K^-1): 393.60

19. Gas phase standard hot melt (J·mol^-1·K^-1)：144.79

Toxicological data

1. Acute toxicity^[20] LD50: 1500mg/kg (rat oral)

2. Irritation No data yet

3. Subacute and chronic toxicity ^[21] Rabbit inhalation contains 20% tetrachlorobenzene (concentration 4~ 5g/m³ or 8~10g/m³) powder for 1 to 17 days, resulting in a decrease in red blood cells and hemoglobin and an increase in lymphocytes. When rats were fed 0.005 mg/kg, the conditioned reflex activity was changed, the sulfhydryl content in the serum was reduced, and the liver function was slightly disordered.

Ecological data

1. Ecotoxicity^[22]

LC50: 4.35mg/L (48h), 1.55mg/L (96h) (blue gill sunfish); 26.4mg/L (48h) (medaka)

2. Biodegradability^[23]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 2880~17280

3. Non-biodegradability^[24]

Photooxidation half-life in air (h): 763.1~7631

First-order hydrolysis half-life (h): >879a

4. Bioaccumulation ^[25]

BCF: 2720~4830 (carp, exposure concentration 10ppb, exposure time 8 weeks ); 1650~3930 (carp, exposure concentration 1ppb, exposure time 8 weeks)

Molecular structure data

1. Molar refractive index: 45.83

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 350.7

4. Surface tension (dyne/cm): 42.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.16

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: 10

8. Surface charge: 0

9. Complexity: 90.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[26] Stable

2. Incompatible substances^[27] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[28] Heating

4. Polymerization hazard^[29] No polymerization

5. Decomposition products^[30] Hydrogen chloride

Storage method

Storage Precautions^[31] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared from chlorination of o-dichlorobenzene.

Purpose

Used as an intermediate in organic synthesis. ^[32]

1,2,4-Trimethylbenzene

Structural formula

Business number	029F
Molecular formula	C9H12
Molecular weight	120.19
label	pseudoanisolein, Pseudocumol, Pseudocumene, Asymmetrical trimethylbenzene, For the synthesis of spices and dyes, gas liquid chromatography reference materials, Hydrocarbon solvent

Numbering system

CAS number:95-63-6

MDL number:MFCD00008527

EINECS number:202-436-9

RTECS number:DC3325000

BRN number:1903005

PubChem number:24900445

Physical property data

1. Properties: colorless liquid with aromatic smell. ^[1]

2. Melting point (ºC): -43.8^[2]

3. Boiling point (ºC): 168.9^[3]

4. Relative density (water = 1): 0.88^[4]

5. Relative vapor Density (air=1): 4.1^[5]

6. Saturated vapor pressure (kPa): 1.33 (51.6ºC)^[6]

7. Heat of combustion (kJ/mol): -5190.3^[7]

8. Critical temperature (ºC): 376.13^[8]

9. Critical pressure (MPa): 3.23^[9]

10. Octanol/water partition coefficient: 3.8^[10]

11. Flash point (ºC): 44 (CC) ^[11]

12. Ignition temperature (ºC) ): 500^[12]

13. Explosion upper limit (%): 6.4^[13]

14. Explosion lower limit (%): 0.9^[14]

15. Solubility: insoluble in water, miscible in acetone, petroleum ether, soluble in ethanol, ether, benzene and other organic substances Solvent. ^[15]

16. Viscosity (mPa·s, 20ºC): 1.01

17. Specific heat capacity (KJ/(kg·K)): 1.7734

18. Thermal conductivity (W/(m·K)): 0.1344

19. Eccentricity factor: 0.379

20. Solubility parameter (J ·cm^-3)^0.5: 17.945

21. van der Waals area (cm²·mol^-1): 1.026×10¹⁰

22. van der Waals volume (cm³·mol^-1): 81.810

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5242.72

24. Gas phase standard Claimed heat (enthalpy) (kJ·mol^-1): -13.85

25. Gas phase standard entropy (J·mol^-1·K^-1): 395.31

26. Gas phase standard free energy of formation (kJ·mol^-1): 117.5

27. Gas phase standard hot melt (J·mol^-1·K^-1): 149.71

28. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -5194.77

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -61.80

30. Liquid phase standard entropy (J·mol^-1·K^-1): 283.38

31. Liquid phase Standard free energy of formation (kJ·mol^-1): 105.96

32. Liquid phase standard hot melt (J·mol^-1·K^-1)：212.1

Toxicological data

1. Acute toxicity^[16] LC50: 18000mg/m³ (rat inhalation, 4h)

2. Irritation No data available

3. Subacute and chronic toxicity^[17] Rabbits were injected subcutaneously with 2~3g/(kg·d), which caused local exudation and necrosis; after 3 weeks, there were cytopenias and temporary leukopenia or increase.

Ecological data

1. Ecotoxicity^[18] LC50: 7.72mg/L (96h) (fathead minnow, dynamic) 18mg/L (48h) (medaka)

2. Biodegradability^[19]

Aerobic biodegradation (h): 168~672

Anaerobic biodegradation (h): 672~2688

3. Non-biodegradability^[20]

Photooxidation half-life in water (h): 1056~43000

Photooxidation half-life in air (h): 1.6~16

4. Bioaccumulation ^[21] BCF: 33~275 (carp, contact concentration 0.2ppm, contact time 8 weeks); 31~207 (carp, contact concentration 0.02ppm, contact time 8 weeks)

Molecular structure data

1. Molar refractive index: 40.72

2. Molar volume (cm³/mol): 138.2

3. Isotonic specific volume (90.2K ): 320.2

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 16.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 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: 9

8. Surface charge: 0

9. Complexity: 86

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[22] Stable

2. Incompatible substances^[23] Strong oxidants, acids, halogens, etc.

3. Polymerization hazard^[24] No polymerization

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C and should be kept 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

C9-C10 aromatics obtained from catalytic reforming or naphtha cracking all contain mixed trimethylbenzenes, such as 1,2,4-trimethylbenzene. Taking reformed aromatics as an example, the 1,2,4-trimethylbenzene content is as high as more than 40%. Products with a purity of more than 99% can be obtained by distillation. For example, two float valve towers (200 layers in total) are used to separate 1,2,4-trimethylbenzene from reformed aromatics, with a purity of 95-97% and a yield of 58- 78%.

Purpose

Used in organic synthesis and pharmaceutical industry, and also used as analytical reagents. ^[26]