propiophenone propiophenone

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:93-55-0

mdl number:mfcd00009309

einecs number:202-257-6

rtecs number:ug7175000

brn number:606215

pubchem number:24887922

physical property data

1. properties: colorless to light amber leaf-shaped crystals or liquid. has a strong and long-lasting aroma.

2. density (g/ml, 25/4℃): 1.157 (solid), 1.0105 (liquid)

3. relative density (20℃, 4℃): 1.0096

4. melting point (ºc): 19

5. boiling point (ºc, normal pressure): 217.5

6. relative density (25℃, 4℃ ): 1.0053

7. refractive index _(n²⁰_d): 1.5269

8. flash point (ºc): 999. refractive index at room temperature (n²⁰): 1.526910. refractive index at room temperature (n²⁵): 1.524511. gas phase standard combustion heat (enthalpy) (kj· mol^-1): -4862.012. gas phase standard claimed heat (enthalpy) (kj·mol^-1): -108.713. liquid phase standard heat of combustion (enthalpy) (kj ·mol^-1): -4803.514. liquid phase standard claims heat (enthalpy) (kj·mol^-1): -167.215. critical pressure (kpa): undetermined

16. the logarithmic value of the oil-water (octanol/water) partition coefficient: undetermined

17. the upper limit of explosion (%, v/v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: miscible with methanol, absolute ethanol, ether, benzene, toluene, insoluble in water, glycerin, ethylene glycol, propylene glycol.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 40.91

2. molar volume (cm³/mol): 137.4

3. isotonic specific volume (90.2k ): 332.2

4. surface tension (dyne/cm): 34.1

5. polarizability (10-24cm3): 16.21

compute chemical data

1. calculation of hydrophobic parameterstest value (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. yes number of rotational chemical bonds: 2

5. number of tautomers: 2

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 112

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

1. found in flue-cured tobacco leaves.

storage method

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

synthesis method

1. obtained from the condensation of benzene and propionyl chloride; hydrolysis. put benzene and anhydrous aluminum trichloride into the glass-lined reaction pot, stir and cool to 10°c, and add dropwise the mixture of propionyl chloride and anhydrous benzene. after the dripping is completed, slowly raise the temperature to 20°c and maintain it for 1 hour. add the reaction solution to ice water, stir and hydrolyze below 30°c. leave to separate the oil layer, wash with sodium hydroxide solution, then wash with water until neutral, distill under reduced pressure, collect the 112-120°c (4.0kpa) fraction, which is phenyl acetone, with a yield of 85%.

2. tobacco: fc, 18.

purpose

1. used in organic synthesis, as an intermediate for the drugs metoin and cholerol and as a perfume fixative.

2. used in spices and for the synthesis of ephedrine and related compounds.