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.