Hexachloro-1,3-butadiene

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:87-68-3

MDL number:MFCD00000836

EINECS number:201-765-5

RTECS number:EJ0700000

BRN number:1766570

PubChem number:24869044

Physical property data

1. Properties: colorless to light yellow liquid, slightly special smell, toxic

2. Density (g/mL, 20/4℃): 1.6813

3 . Relative vapor density (g/mL, air=1): 8.99

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 212

6. Refractive index at room temperature (n²⁵): 1.5535

7. Refractive index (n20ºC): 1.5552

8. Liquid The phase standard claims heat (enthalpy) (kJ·mol^-1): -24.48

9. Specific rotation (º): +17.5 ~ +18.5

10. Liquid phase standard hot melt (J·mol^-1·K^-1): 148.7

11. Vapor pressure (kPa, 25ºC): 3.99×10^-2

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 (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

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

19. Solubility: Miscible with ethanol and ether, insoluble in water.

Toxicological data

Toxic if taken orally and harmful in contact with skin.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 49.16

2. Molar volume (cm³/mol): 149.3

3. Isotonic specific volume (90.2K): 381.1

4. Surface tension (dyne/cm): 42.4

5. Polarizability (10^-24cm³): 19.68

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: 10

8. Surface charge: 0

9. Complexity: 160

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocentersQuantity: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

When exposed to open fire or high heat, it will decompose and release toxic gases.

Storage method

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

Synthesis method

None yet

Purpose

It is used as a solvent, heat carrier, heat exchange agent, liquid for hydraulic systems, lotion, and also used in the synthetic rubber industry. It is also used as a solvent for infrared and nuclear magnetic resonance spectroscopy.