4-Chloro-3-nitrotoluene
Structural formula
| Business number | 020Z |
|---|---|
| Molecular formula | C7H6ClNO2 |
| Molecular weight | 171.58 |
| label |
3-nitro-4-chlorotoluene, p-Chloro-m-nitrotoluene, 1-Chloro-4-methyl-2-nitrobenzene, CH3C6H3(NO2)Cl |
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.
