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.