5,5′-dithio-bis(nitrobenzoic 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:69-78-3

MDL number:MFCD00007140

EINECS number:200-714-4

RTECS number:DG9650000

BRN number:1896821

PubChem number:24894189

Physical property data

1. Character:Off-white or yellow powder.
2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL ,Air=1): Unsure

4. Melting point (ºC):240-245 (dec.)(lit.)

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Unsure

7. Refractive index:Not sure

8. Flash point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Slightly soluble in acetic acid and water .

Toxicological data

Acute toxicity: mouse abdominal LD50: 2080 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 217

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 528

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

This product should be sealed and stored in a cool, dry place.

Synthesis method

None

Purpose

For biochemical research. Determination of thiol groups. Monitoring of organophosphorus pesticide poisoning (cholinesterase assay)  

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