Structural formula
| Business number | 03XB |
|---|---|
| Molecular formula | C7H6O2S |
| Molecular weight | 154.19 |
| label |
o-mercaptobenzoic acid, 2-Mercaptobenzoic acid, o-carboxythiophenol, 2-Mercaptobenzoic acid, o-Benzoic acid thiol, o-Carboxythiophenol |
Numbering system
CAS number:147-93-3
MDL number:MFCD00004836
EINECS number:205-704-3
RTECS number:DH3325000
BRN number:508507
PubChem ID:None
Physical property data
1. Physical property data:
1. Character:Yellow leaf-like (glacial acetic acid) or needle-like (ethanol aqueous solution) crystals
2. Density (g/mL,20℃): 1.49
3.. Flashpoint (ºC): 150ºC
4. Solubility:Easily soluble in acetic acid, slightly soluble in hot water, when exposed to air, disulfide is obtained Salicylic acid.
Toxicological data
2. Toxicological data:
1, Acute toxicity: Mouse abdominal cavity LD50: 50 mg/kg
Ecological data
3. Ecological data:
Other harmful Effect: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
5. Molecular property data: 1. Molar refractive index:41.35 2. Molar volume (m3/mol):114.5 3. Isotonic specific volume (90.2K):317.9 4. Surface tension (dyne/cm):59.2 5. Polarizability(10-24cm3）：16.39
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 4
6. Topological molecule polar surface area 38.3
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 136
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
Stable under normal temperature and pressure.
Incompatible materials:Molar volume (m3 /mol):114.53. Isotonic specific volume (90.2K):317.9
4. Surface tension (dyne/cm):59.2
5. Polarizability(10-24cm3）：16.39
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 4
6. Topological molecule polar surface area 38.3
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 136
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
Stable under normal temperature and pressure.
Incompatible materials:Strong oxidizing agentStorage method
Seal and store in a dry and cool place.
Synthesis method
Prepared by reacting halobenzoic acid with hydrogen sulfate in the presence of copper catalyst.
Purpose
1.Intermediate of thimerosal, also an intermediate of sulfur indigo dye and iron determination reagent.
2.Used as organic synthesis, pharmaceutical and dye intermediates.
T-FAMILY: 宋体; mso-ascii-font-family: Verdana; mso-hansi-font-family: Verdana; mso-bidi-font-family: Tahoma; mso-font-kerning: 1.0pt; mso-ansi-language : EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>Strong oxidizing agent
Storage method
Seal and store in a dry and cool place.
Synthesis method
Prepared by reacting halobenzoic acid with hydrogen sulfate in the presence of copper catalyst.
Purpose
1.Intermediate of thimerosal, also an intermediate of sulfur indigo dye and iron determination reagent.
2.Used as organic synthesis, pharmaceutical and dye intermediates.
微信扫一扫打赏
