Thiobenzoic acid Thiobenzoic acid
Structural formula
| Business number | 02ET |
|---|---|
| Molecular formula | C7H6OS |
| Molecular weight | 138.19 |
| label |
thiobenzoic acid, Thiobenzoic S-acid, Thiobenzoic acid, Acido mercaptobenzoico, Benzenecarbothioic s-acid, Benzoyl thiol |
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
