4-chloro-3-nitrotoluene

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:89-60-1

mdl number:mfcd00007085

einecs number:201-922-8

rtecs number:none

brn number:511055

pubchem number:24852766

physical property data

1. properties: yellow oily liquid.

2. density (g/ml, 80/4℃): 1.297

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 7

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc,): 260℃ (99.3kpa ), 118℃ (1.47kpa),

7. refractive index: 1.5572

8. flash point (ºc): undetermined

9. specific rotation degree (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

12. saturated vapor pressure (kpa, 60ºc): 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: dissolved in alcohol, insoluble in water.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 42.51

2. molar volume (cm³/mol): 129.5

3. isotonic specific volume (90.2k ): 336.2

4. surface tension (dyne/cm): 45.4

5. polarizability (10-24cm3): 16.85

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. extensionthe polar surface area of ​​the molecule is 45.8

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 157

10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. number of uncertain atomic stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be stored in a sealed, cool, dry place.

synthesis method

paracetamido-m-nitrotoluene is obtained by nitration of paracetamidotoluene with mixed acid. it is obtained by replacing copper chloride with diazotide.

purpose

pharmaceutical intermediates.