4-Nitro-o-cresol 4-Nitro-o-cresol
Structural formula
| Business number | 02FX |
|---|---|
| Molecular formula | C7H7NO3 |
| Molecular weight | 153.14 |
| label |
2-hydroxy-5-nitrotoluene, 2-Methyl-4-nitrophenol, 2-Hydroxy-5-nitrotoluene, 2-Methyl-4-nitrophenol, 4-Nitro-o-cresol, 4-Nitro-o-creso, Phenol, 2-methyl-4-nitro-, 4-Nitro-2-cresol, 4-Nitro-o-cresol (oh=1), 2-Methyl-4-nitrophenol (4-nitro-o-cresol) |
Numbering system
CAS number:99-53-6
MDL number:MFCD01734013
EINECS number:202-763-7
RTECS number:GP2700000
BRN number:None
PubChem number:24866464
Physical property data
1. Character: light yellow crystal
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air = 1): Undetermined
4. Melting point (ºC): 93-98
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, kPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): Not determined
9. Ratio Optical rotation (º): Not determined
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) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Mouse oral LD50: 390mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 39.50
2. Molar volume (cm3/mol): 115.9
3. Isotonic specific volume (90.2K ): 315.4
4. Surface tension (dyne/cm): 54.7
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 15.66
Calculate chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 3
6. Topological molecule polar surface area 66
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 154
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 yet
Storage method
None yet
Synthesis method
None yet
Purpose
Organic synthesis intermediates.
