1,3-Diphenylacetone 1,3-Diphenylacetone

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:102-04-5

MDL number:MFCD00004795

EINECS number:203-000-0

RTECS number:UC2010030

BRN number:974767

PubChem number:24860503

Physical property data

1. Properties: Yellow crystal.

2. Density (g/mL, 25℃): 1.04

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

4. Melting point (ºC): 36

5. Boiling point (ºC, normal pressure): 331

6. Gas phase standard heat of combustion (enthalpy) (kJ·mol ^-1): -7908.6

7. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): 5.1

8 . The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -7819.5

9. >-1): -84.0

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

11. Vapor pressure (mmHg, 20ºC): Not determined Determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

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

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17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Soluble in ethanol and ether, insoluble in water.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 64.95

2. Molar volume (cm³/mol): 196.5

3. Isotonic specific volume (90.2K ): 500.8

4. Surface tension (dyne/cm): 42.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 25.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors��:0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 188

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenter Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Total Number of price key units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Calcium salt is made from the reaction of phenylacetic acid and calcium carbonate, and then decomposed by heating.

Purpose

Used in organic synthesis