Benzylthioacetic acid (Benzylthio)acetic acid
Structural formula
| Business number | 02NM |
|---|---|
| Molecular formula | C9H10O2S |
| Molecular weight | 182.24 |
| label |
S-Benzylmercaptoacetic acid, (Benzylsulfide)acetic acid, Benzylmercaptoacetic acid, S-Benzylthioglycolic acid |
Numbering system
CAS number:103-46-8
MDL number:MFCD00004358
EINECS number:203-114-0
RTECS number:None
BRN number:2047546
PubChem number:24891690
Physical property data
1. Characteristics: Brown crystals with a foul odor.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 59-63
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, mmHg): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): 107
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20ºC): 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
None yet
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 49.99
2. Molar volume (cm3/mol): 147.3
3. Isotonic specific volume (90.2K ): 396.1
4. Surface tension (dyne/cm): 52.2
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 19.82
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: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 62.6
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 142
10. Number of isotope atoms: 0
11. Determined number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the 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
Avoid contact with strong oxidizing agents.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. 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
