o-chloroacetanilide o-chloroacetanilide

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:93-70-9

mdl number:mfcd00018224

einecs number:202-269-1

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. properties: white crystalline powder. its chemical activity is quite similar to ethyl acetoacetate and is non-flammable.

2. density (g/ml, 25/4℃): 1.438

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

4. melting point (ºc): 107

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

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): 177 (open cup)

9. specific rotation (º): undetermined determined

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

11. vapor pressure (kpa, 20ºc): 1.33×10-2kpa

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 alcohol, insoluble in water and ether.

toxicological data

low toxicity.

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. polarizability (10^-24cm³): 21.69

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

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: 230

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

low toxicity.

storage method

this product should be sealed and stored in a cool, dry place.

packaged in round iron drums lined with plastic bags, with a net weight of 30kg per drum. store in a ventilated and dry place. protect from light, sun and moisture. store and transport according to general chemical regulations.

synthesis method

originated from the reaction of o-chloroaniline and diketene. the reaction is carried out in ethanol medium, and the fine product is obtained by condensation at 25-30°c, which is then filtered, washed, and dried to obtain the finished product. this product can also be obtained by dissolving o-chloroaniline in benzene and adding ethyl acetoacetate dropwise. raw material consumption quota: o-chloroaniline (99%) 625kg/t, diketene (96%) 414kg/t, alcohol (95%) 200kg/t.

purpose

used as a dye intermediate for the production of pigment yellow 10g, pigment yellow gp, and the production of dye intermediates 1-(2-chlorophenyl)3-methyl-5-pyrazolinone, etc., and can also be further used produces neutral dyes, such as neutral bright yellow 3gl, neutral dark brown brl, neutral orange rl, etc.