2-Chloro-3′,4′-dihydroxyacetophenone 2-Chloro-3′,4′-dihydroxyacetophenone

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:99-40-1

MDL number:MFCD00002200

EINECS number:202-754-8

RTECS number:None

BRN number:2092660

PubChem ID:None

Physical property data

1. Properties: Crystal.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 173

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 27mmHg): 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, ºC): 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) distribution 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: 44.89

2. Molar volume (cm³/mol): 129.2

3. Isotonic specific volume (90.2K ): 360.9

4. Surface tension (dyne/cm): 60.8

5. Dielectric constant:

6.   Dipole moment (10^-24cm³):

7, Polarizability: 17.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 22

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 172

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, dry and ventilated special explosives warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Add catechol and chloroacetic acid into a dry reaction pot, raise the temperature to 60°C, stir, and keep at 85-90°C for 0.5h. Cool to below 65°C, add phosphorus oxychloride, react at 60-70°C for 4 hours, and at 70-80°C for 4 hours. When the reactants are thick and difficult to stir, add water, raise the temperature, and hydrolyze at 90-100°C for 0.5 hours. Cool and crystallize, cool to below 10°C, filter, and wash the solid with water until neutral to obtain 2-chloro-3′,4′-dihydroxyacetophenone.

Purpose

Intermediates for the hemostatic drug Anluoxue and the adrenergic drug Chuanling Ling.