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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