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]