1,2,4-Trichloro-5-nitrobenzene

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:89-69-0

MDL number:MFCD00007072

EINECS number:201-931-7

RTECS number:DC2275000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Low melting point crystal

2. Density (g/mL, 25/4℃): 1.79

3. Relative vapor density (g/mL, air =1): Undetermined

4. Melting point (ºC): 49-57

5. Boiling point (ºC, normal pressure): 288

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 170

9. Ratio Optical rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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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: soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.48

2. Molar volume (cm³/mol): 137.1

3. Isotonic specific volume (90.2K ): 370.3

4. Surface tension (dyne/cm): 53.2

5. Polarizability (10-24cm3): 18.82

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. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 184

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain number of 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

Stored sealed and protected from light.

Synthesis method

Prepared by nitration of 1,2,4-trichlorobenzene with mixed acid.

Purpose

Intermediate of fluobenzene salicylic acid.