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
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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