4-Chlorothiophenol 4-Chlorothiophenol

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:106-54-7

MDL number:MFCD00004847

EINECS number:203-408-9

RTECS number:DC1050000

BRN number:605971

PubChem ID:None

Physical property data

1. Character: white crystal with pungent odor.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 49-51

5. Boiling point (ºC, normal pressure): 205-207

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰): Undetermined

8. Flash point (ºC): 81

p>

9. Specific rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg , 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 25ºC): 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) partition coefficient : Undetermined

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

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

19. Solubility: Insoluble in water, soluble in hot alcohol, ether and benzene.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: rabbit, eye contact: 50μg/24H, severity of reaction:serious.

2. Acute toxicity: Mouse intraperitoneal LD50: 75 mg/kg;

3. Chronic toxicity/carcinogenicity

Mouse skin exposure to TDLo :8000mg/kg/20W-I;

Ecological data

This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies and aquatic life.

Molecular structure data

1. Molar refractive index: 39.32

2. Molar volume (cm³/mol): 113.9

3. Isotonic specific volume (90.2K ): 291.6

4. Surface tension (dyne/cm): 42.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.58

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 66.9

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 oxidants and strong alkali.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. 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

Chlorobenzene is obtained by chlorosulfonation and reduction.

Purpose

Intermediates for pesticides and pharmaceuticals, also used in plasticizers, oil additives, and wetting agents.