Structural formula
| Business number | 03PZ |
|---|---|
| Molecular formula | C9H8O4S |
| Molecular weight | 212.22 |
| label |
2-Carboxymethylthiobenzoic acid, 2-(Carboxymethylthio)benzoic acid, 2-(carboxymethylmercapto)benzoic acid, aromatic compounds |
Numbering system
CAS number:135-13-7
MDL number:MFCD00021761
EINECS number:205-178-5
RTECS number:DG4975500
BRN number:None
PubChem ID:None
Physical property data
None
Toxicological data
Acute toxicity data
Mouse abdominal cavity LD50：250mg/kg
Mouse vein LD50：180mg/kg
Ecological data
None
Molecular structure data
Molecular property data:
1、 Molar refractive index：51.95
2、 Molar volume（m3/mol):142.4
3、 Isotonic specific volume（90.2K）：418.7
4、 Surface tension（3.0 dyne/cm SPAN>):74.7
5、 Polarizability（ 0.5 10-24cm3): 20.59
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.6
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 99.9
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 229
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
None
Storage method
None
Synthesis method
None
Purpose
None
Arial; mso-fareast-font-family: Arial; mso-font-kerning: 0pt”>、 Polarizability(0.5 10-24cm3):20.59
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.6
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 99.9
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 229
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
None
Storage method
None
Synthesis method
None
Purpose
None
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