4-chloro-2-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:89-59-8

mdl number:mfcd00007215

einecs number:201-921-2

rtecs number:none

brn number:2046651

pubchem number:24869628

physical property data

1. character: needle crystal

2. density (g/ml, 80/4℃): 1.2559

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

4. melting point (ºc): 38

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

6. boiling point (ºc, 96kpa): 240

7. refractive index: 1.5413

8. flash point (ºc): undetermined

9. specific rotation ( º): not determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (kpa, 25ºc): not determined

12. saturated vapor pressure (kpa, 60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined determined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17 . explosive upper limit (%, v/v): no determination

18. the lower limit of the explosion (%, v/v): not determined

19. solubility: dissolved in thermal ethanol in thermal ethanol: dissolved in thermal ethanol , diethyl ether, 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 isomers: none

6. topological molecule polar surface area 45.8

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 157

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determined number of chemical bond stereocenters: 0

14. uncertain number of chemical bond stereocenters: 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

originated from chlorination of o-nitrotoluene. the oily product obtained by chlorination of o-nitrotoluene contains about 15% unreacted o-nitrotoluene, 30% 4-chloro-2-nitrotoluene, 50% 2-chloro-6-nitrotoluene and 5 % of polychlorinated compounds. carry out high-efficiency vacuum distillation of the oil, collect the 118°c (1.33kpa) fraction (evaporate as much as possible), cool the residue, precipitate 4-chloro-2-nitrotoluene, and centrifuge to obtain the finished product.

purpose

organic synthesis intermediates. dye intermediates. used to produce ice dye red base kb and naphthol as-kb.