chloroacetoacetanilide 4′-chloroacetoacetanilide

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:101-92-8

mdl number:mfcd00000613

einecs number:202-989-6

rtecs number:ak4375000

brn number:none

pubchem number:24848116

physical property data

1. characteristics: undetermined

2. density (g/ml, 20℃): undetermined

3. relative vapor density (g/ml, air=1 ): undetermined

4. melting point (ºc): 131-134

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, kpa): not determined

7. refractive index: not determined

8. flash point (ºc): not determined

9. specific rotation degree (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg, 20ºc): undetermined

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. explosion lower limit (%, v/v): undetermined

19. solubility: undetermined

toxicological data

acute toxicity: mouse peritoneal cavity ldlo: 500mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 54.71

2. molar volume (cm³/mol): 164.6

3. isotonic specific volume (90.2k ): 431.5

4. surface tension (dyne/cm): 47.2

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 21.69

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.1

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: 8

6. topological molecule polar surface area 46.2

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 222

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain atomic stereocenternumber of centers: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. covalent number of key units: 1

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

mainly used for the synthesis of coupling components of c.i pigment orange 44 and other varieties.