1,2,3-Trichlorobenzene

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:87-61-6

MDL number:MFCD00000537

EINECS number:201-757-1

RTECS number:DC2095000

BRN number:956882

PubChem number:24862748

Physical property data

1. Properties: colorless liquid or plate crystal (in alcohol)

2. Relative density (g/mL, 100/4℃): 1.381

3. Relative density (solid): 1.69

4. Melting point (ºC): 53.5

5. Boiling point (ºC, normal pressure): 218.5

6. Refraction Rate (20ºC): 1.5776

7. Flash point (ºC): 126

8. Fire point (ºC): >500

9. Solubility: Insoluble in water, slightly soluble in ethanol, easily soluble in organic solvents such as ether, benzene, petroleum ether, carbon disulfide, chlorinated hydrocarbons.

10. Relative density (25℃, 4℃): 1.3812⁹⁸

11. Gas phase standard entropy (J·mol^-1·K^-1): 369.67

12. Gas phase standard hot melt (J·mol^-1·K^-1 )：128.71

Toxicological data

1. Acute toxicity

Rat caliber LD50: 1830mg/kg;

Mouse abdominal cavity LD50: 1390mg/kg;

2. Teratogenicity Sex

Mouse: 250mg/kg/24H;

3. Other multiple dose toxicity data

Rat caliber TDL0: 7020 mg/kg/13W- C;

4. Irritate eyes and respiratory tract, causing cough, sore throat and red eyes.

Ecological data

The substance is toxic to aquatic life.

Molecular structure data

1. Molar refractive index: 40.93

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K): 314.8

4. Surface tension (dyne/cm): 39.9

5. Polarizability (10^-24cm³): 16.22

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: 9

8. Surface charge: 0

9. Complexity: 84.3

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

Decomposes when heated or burned, producing toxic and corrosive fumes containing chlorine, hydrogen chloride and carbon monoxide. with�The oxidizing agent reacts.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

1. The nontoxic body of 666 dried by pyrolysis method is heated in a pyrolysis kettle to obtain trichlorobenzene, and a large amount of hydrogen chloride is produced as a by-product. 2. Alkaline hydrolysis method: Trichlorobenzene is obtained by heating the nontoxic body of 666 with lime milk, and at the same time, a large amount of calcium chloride liquid is produced as a by-product. The trichlorobenzene obtained by the above two methods is a mixture of three isomers: 1,2,4-trichlorobenzene; 1,3,5-trichlorobenzene; 1,2,3-trichlorobenzene. , 4-trichlorobenzene is the main component. Among the trichlorobenzene produced by the lime milk method, the content of 1,2,4-trichlorobenzene is more than 75%, and 1,2,3-trichlorobenzene accounts for about 20%.

Purpose

Used as solvent and pharmaceutical intermediate. Used in the production of pesticides, dyes, transformer oil, electrolyte, lubricating oil and heat transfer media.