4′-Hydroxypropiophenone

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: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.

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