Hexachlorocyclopentadiene Hexachlorocyclopentadiene

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:77-47-4

MDL number:MFCD00001352

EINECS number:201-029-3

RTECS number:GY1225000

BRN number:None

PubChem number:24895723

Physical property data

1. Properties: Yellow to amber oily liquid with pungent odor and non-flammable.

2. Density (g/mL, 25/4℃): 1.7019

3. Relative vapor density (g/mL, air=1): 9.42

4. Melting point (ºC): -9.6

5. Boiling point (ºC, normal pressure): 239

6. Boiling point (ºC, 0.133~1.173kPa): 68 ~70

7. Refractive index (20ºC): 1.5644

8. Flash point (ºC): Uncertain

9. Specific rotation (º) : Uncertain

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

11. Vapor pressure (kPa, 25ºC): 0.012kPa

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion Upper limit (%, V/V): Uncertain

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

19. Solubility: Insoluble in water, soluble in Most organic solvents such as ether and carbon tetrachloride

Toxicological data

This product is toxic. Contact with the skin can cause poisoning through the blood, and can be harmful to the liver and other organs. This product with a purity of 93.3% has an oral lethal dose of 420 to 620 mg/kg body weight for rats and rabbits, and a skin absorption lethal dose of 430 to 610 mg/kg body weight. Absorption through the skin causes poisoning and is harmful to the liver and other organs. Corrosive. The maximum time rats can survive in an atmosphere of 250mg/m3 is 0.25h.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 51.06

2. Molar volume (cm³/mol): 148.8

3. Isotonic specific volume (90.2K ): 390.7

4. Surface tension (dyne/cm): 47.4

5. Polarizability (10^-24cm³)：20.24

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): None

2. Hydrogen bond donor�Number of bonds: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Tautomers Number: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 234

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

1. Non-flammable. Corrosive. This product is toxic and should be washed immediately with alkaline solution after contact with the skin.

2.This product is toxic. It can be absorbed into the blood through the skin and cause poisoning. It can be harmful to the liver and other organs. For acute poisoning, the maximum time that rats can survive in an atmosphere of 250 mg/m3 is 0.25 hours. The oral LD5 of hexachlorocyclopentadiene with a purity of 93.3% for rats and rabbits is 420 to 620 mg. /kg body weight. After contact with skin, wash immediately with alkaline solution. The equipment should be sealed and the workshop should be well ventilated. Operators should wear protective equipment.

Storage method

This product is kept sealed and leakage is strictly prohibited. Use corrosion-resistant equipment for storage, such as acid-resistant ceramic altars, etc. Store and transport according to regulations on flammable and toxic substances.

This product is stored in corrosion-resistant equipment, such as acid-resistant ceramic jars. Store and transport according to regulations on flammable and toxic substances.

Synthesis method

It is obtained by chlorination of cyclopentadiene in two steps. The first step of chlorination is carried out at 90°C. The weight ratio of chlorine to cyclopentadiene is 1: (0.24-0.34). The reaction generates chlorinated cyclopentane containing 4-6 chlorines. The second step of chlorination is carried out at high temperature, the reaction temperature is 500-510°C, and the molar ratio of polychlorinated cyclopentane and chlorine is 1: (6-8).

In addition, petroleum pentane is used as raw material, which is photochlorinated and Hexachlorocyclopentadiene is synthesized by high-temperature chlorination with a yield of about 70%.

Purpose

This product is used as a reactive flame retardant in the manufacture of flame retardant polyester resin and flame retardant polyurethane foam. It is also used in the manufacture of chlorine-containing flame retardants such as perfluoropentacyclodecane, Hite anhydride, and Declon. This product is also used to prepare organochlorine pesticides, aldrin, chlordane, chlordane, etc.