3-Chlorodiphenylamine 3-Chlorodiphenylamine

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:101-17-7

MDL number:MFCD00000590

EINECS number:202-922-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: liquid.

2. Density (g/mL, 25℃): 1.21

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 340

6. Boiling point (ºC, 2mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, benzene, acetic acid and ether.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 60.52

2. Molar volume (cm³/mol): 167.4

3. Isotonic specific volume (90.2K ): 436.4

4. Surface tension (dyne/cm): 46.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 23.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 166

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

It is obtained by the condensation of o-chlorobenzoic acid and m-chloroaniline, and then decarboxylation with iron powder.

Purpose

Organic intermediate used in the production of the drug chlorpromazine.