Thiobenzoic acid Thiobenzoic acid

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:98-91-9

MDL number:MFCD00004852

EINECS number:202-712-9

RTECS number:DH6839000

BRN number:1071790

PubChem number:24900083

Physical property data

1. Properties: yellow liquid with foul odor.

2. Density (g/mL, 25℃): 1.174

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

4. Melting point (ºC): 15-18

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

6. Boiling point (ºC, 30mmHg): 122

7. Refractive index: 1.605

8. Flash point (ºC): 94

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

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

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: rat peritoneal cavity LD50: 350mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 40.44

2. Molar volume (cm³/mol): 109.8

3. Isotonic specific volume (90.2K ): 310.8

4. Surface tension (dyne/cm): 64.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9 , Complexity: 106

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atomic configuration Number of centers: 0

13. Number of determined stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Covalent Number of key units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

None yet