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.