o-Carboxymethylthiobenzoic acid

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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