2′,4′-dihydroxyacetophenone
Structural formula
| Business number | 021F |
|---|---|
| Molecular formula | C8H8O3 |
| Molecular weight | 152.15 |
| label |
resorcinol ethyl ketone, 1-acetyl-2,4-dihydroxybenzene, 2,4-Dihydroxyacetophenone, 1-Acetyl-2,4-dihydroxybenzene, 4-Acetylresorcinol, Resacetophenone, (HO)2C6H3COCH3 |
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.
