m-Chloroacetophenone 3′-Chloroacetophenone

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:99-02-5

MDL number:MFCD00000593

EINECS number:202-721-8

RTECS number:None

BRN number:636318

PubChem number:24853686

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.191

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 227-229

6. Boiling point (ºC, 30mmHg): Undetermined

p>

7. Refractive index: 1.550

8. Flash point (ºC): 105

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: Undetermined

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 41.17

2. Molar volume (cm³/mol): 132.9

3. Isotonic specific volume (90.2K ): 328.3

4. Surface tension (dyne/cm): 37.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.32

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 133

10. Number of isotope atoms ：0

11, ��The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The determined number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

It is used as a raw material for pharmaceutical synthesis, mainly for the synthesis of epilepsy drugs such as carbamazepine. It can also be used as an intermediate for fine chemicals, pesticides, etc.