4-Nitro-o-cresol 4-Nitro-o-cresol

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: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.