2,2,2-triphenylacetophenone

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:466-37-5

MDL number:MFCD00004762

EINECS number:207-375-1

RTECS number:None

BRN number:2058376

PubChem ID:None

Physical property data

1. Character: White

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

3. Relative steam Density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 182-184

5. Boiling point (ºC , normal pressure): 498

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) : 76.7

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of the distribution coefficient (water): 6.26

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

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

19. Solubility: Hardly soluble in water

Toxicological data

None yet

Ecological data

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 109.13

2. Molar volume (cm³/mol): 308.7

3. Isotonic specific volume (90.2K ): 804.9

4. Surface tension (dyne/cm): 46.2

5. Polarizability (10^-24cm³): 43.26

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 411

10. Same asNumber of atomic atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13 .Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 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

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

1. Preparation method:

In a 1L round-bottomed flask equipped with a reflux condenser, add 1g of iodine, 500mL of glacial acetic acid, and 100g (0.27mol) of phenylpinacol (2). Slowly heat to boiling while shaking, the solid will dissolve in about 5 minutes, and a red solution will be generated. Immediately transfer the reaction solution to a 1L beaker, cool it, and precipitate the solid, filter it with suction, and wash it with glacial acetic acid 2 to 3 times until it is colorless and dry to obtain almost pure compound (1), which weighs 90 to 91 g and has a yield of 95% to 95%. 96%, mp178~179℃. Dissolve it in 450mL hot benzene, filter, then add 250mL petroleum ether (90~100℃), cool, filter and dry to obtain 82~83g of pure product (1), mp179~180℃^[1]

Purpose

None yet