4′-Hydroxypropiophenone 4′-Hydroxypropiophenone
Structural formula
| Business number | 01GA |
|---|---|
| Molecular formula | C9H10O2 |
| Molecular weight | 150.18 |
| label |
p-Hydroxypropiophenone, 4-Hydroxypropiophenone, p-propionylphenol, Hydrolyzed polyacrylamide, HOC6H4COC2H5 |
Numbering system
CAS number:70-70-2
MDL number:MFCD00002361
EINECS number:200-743-2
RTECS number:UH1925000
BRN number:907511
PubChem ID:None
Physical property data
1. Character: white needle-like or prismatic crystal
2. Density (g/mL, 25/4℃): Uncertain
3. Relative vapor density ( g/mL, air=1): Uncertain
4. Melting point (ºC): 36-38(lit.)
5. Boiling point (ºC, normal pressure): Not available Confirm
6. Boiling point (ºC, 26mmHg): 152-154(lit.)
7. Refractive index: Uncertain
8. Flash point ( ºF): >230
9. Specific rotation (º): Uncertain
10. Autoignition point or ignition temperature (ºC): Uncertain
11. Vapor pressure (kPa, 25ºC): Uncertain
12. Saturated vapor pressure (kPa, 60ºC): Uncertain
13. Heat of combustion (KJ/mol): Uncertain
14. Critical temperature (ºC): Uncertain
15. Critical pressure (KPa): Uncertain
16. Oil and water (octanol/ Log value of the partition coefficient (water): Uncertain
17. Explosion upper limit (%, V/V): Uncertain
18. Explosion lower limit (%, V/V): Uncertain
19. Solubility: Slightly soluble in water (0.34 g/l, 15 ºC), easily soluble in boiling water, miscible with alcohol and ether
Toxicological data
Acute toxicity: rat oral LD: >500 mg/kg; mouse intraperitoneal LD50: 200 mg/kg; mouse subcutaneous injection LD50: 1130 ug/kg; kg; breeding: rat intramuscular TDLo: 1600 mg/kgSEX/DURATION: female 15-30 day(s) after conception;
Ecological data
None
Molecular structure data
1. Molar refractive index: 42.79
2. Molar volume (cm3/mol): 135.9
3. Isotonic specific volume (90.2K ): 347.2
4. Surface tension (dyne/cm): 42.6
5. Polarizability (10-24cm3): 16.96
Computing 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: 2
5. Number of tautomers: 7
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 135
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, dry and dark place.
Synthesis method
Add anhydrous aluminum trichloride to carbon disulfide, stir, and add phenyl propionate dropwise. The reaction occurs immediately and hydrogen chloride is released. The carbon disulfide refluxes due to the heat generated by the reaction. After the dropwise addition is completed, the reaction mixture is heated to reflux for 2 hours until hydrogen chloride no longer escapes. The carbon disulfide is evaporated, the temperature is raised to 140-150°C and kept for 3 hours, and hydrogen chloride is released. The resulting resinous substance is cooled, and hydrochloric acid and water are slowly added to decompose the aluminum double salt. Place in the refrigerator overnight, filter, and recrystallize the filter cake with methanol to obtain p-hydroxypropiophenone, with a yield of 34-39%.
Purpose
Organic synthesis. Used as liquid crystal raw materials and intermediates.
