Structural formula

Business number	02BM
Molecular formula	C6H6N2O6S
Molecular weight	234.19
label	6-nitro-2-aminophenol-4-sulfonic acid, 6-Nitro-2-aminophenol-4-sulfonic acid, H2NC6H2(OH)(NO2)SO3H

• 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:96-93-5

MDL number:MFCD00035910

EINECS number:202-546-7

RTECS number:DB4900000

BRN number:None

PubChem number:24873806

Physical property data

1. Properties: Yellow crystalline powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (oC): 325

5. Boiling point (oC, normal pressure): Undetermined

6. Boiling point (oC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined

10. Autoignition point or ignition temperature (oC): Not determined

11. Vapor pressure (mmHg, 20.2oC): Not determined

12. Saturated vapor pressure ( kPa, oC): Undetermined

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

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, mild reaction; Standard Dresser test: rabbit eye contact, 20mg/24HREACTION SEVERITY, moderate reaction;

Ecological data

None

Molecular structure data

1. Molar refractive index: 48.28

2. Molar volume (cm³/mol): 124.7

3. Isotonic specific volume (90.2K ): 400.5

4. Surface tension (dyne/cm): 106.1

5. Polarizability (10-24cm3): 19.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 7

6. Topological molecule polar surface area 155

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 344

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 stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Used as dye intermediates.

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