Tetraphenylcyclopentadienone

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:479-33-4

MDL number:MFCD00001407

EINECS number:207-530-3

RTECS number:None

BRN number:683115

PubChem number:24900046

Physical property data

1. Character:Black purple leaf-like crystals

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³ ,AIR=1): Undetermined

4. Melting point (ºC):217-220

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

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

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1、 Molar refractive index:120.15

2, Molar volume（m ³/mol)：320.5

3、 Isotonic specific volume (90.2K):861.4

4、 Surface tension（dyne/cm)：52.1

5, Polarizability（10^-24cm³)： 47.63

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.4

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: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 30

8. Surface charge: 0

9. Complexity: 613

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

Under the catalysis of benzyltrimethylammonium hydroxide, benzilyl(C₆H₅CO)₂ With dibenzyl ketone in triacetate( Ethylene glycol)Medium reaction.

Purpose

In Diers–Alder reaction(Diels-Alder reaction)Used as diene reagent in the synthesis of polyphenyls Based bicyclic compounds.