2′,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:89-84-9

MDL number:MFCD00002279

EINECS number:201-945-3

RTECS number:AM7525000

BRN number:1282505

PubChem number:24893343

Physical property data

1. Character: needle-like or leaf-like crystal

2. Density (g/mL, 25/4℃): 1.180

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

4. Melting point (ºC): 144

5. Crystalline phase standard heat of combustion (enthalpy) (kJ·mol^{– 1}): -3717.9

6. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -573.5

7. Refractive index: 1.1810

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Not determined Determined

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: Soluble in hot alcohol, pyridine and glacial acetic acid, almost insoluble in ether, benzene and Chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.04

2. Molar volume (cm³/mol): 117.8

3. Isotonic specific volume (90.2K ): 322.4

4. Surface tension (dyne/cm): 56.1

5.  Polarizability (10-24cm3): 15.87

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: 1

5. Number of tautomers: 21

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 155

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

None

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

Originated from the acetylation of resorcinol and acetic acid. In addition, this product can also be prepared by reacting resorcinol with chloroacetyl or acetic anhydride in the presence of zinc chloride.

Purpose

Used as an intermediate in organic synthesis. In the pharmaceutical industry, it is used in the preparation of coronary heart disease drugs such as ethoxyflavonoids.