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.