4-Chloro-2-nitrotoluene
Structural formula
| Business number | 020Y |
|---|---|
| Molecular formula | C7H6ClNO2 |
| Molecular weight | 171.58 |
| label |
p-Chloro-o-nitrotoluene, o-nitro-p-chlorotoluene, 2-nitro-4-chlorotoluene, p-Chloro-o-nitrotoluene, CH3C6H3(NO2)Cl |
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.
