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.