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| CAS No.: | 4894-75-1 |
|---|---|
| Name: | 4-Phenylcyclohexanone |
| Article Data: | 121 |
| Molecular Structure: | |
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|
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| Formula: | C12H14O |
| Molecular Weight: | 174.243 |
| Synonyms: | 4-Phenyl-1-cyclohexanone;NSC 28473; |
| EINECS: | 225-517-0 |
| Density: | 1.042 g/cm3 |
| Melting Point: | 73-77 °C(lit.) |
| Boiling Point: | 294 °C at 760 mmHg |
| Flash Point: | 123.7 °C |
| Solubility: | slightly soluble |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 22-24/25 |
| PSA: | 17.07000 |
| LogP: | 2.91330 |
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Specification
The CAS registry number of 4-Phenylcyclohexanone is 4894-75-1. Its EINECS registry number is 225-517-0. The IUPAC name is 4-phenylcyclohexan-1-one. In addition, the molecular formula is C12H14O and the molecular weight is 174.24. It is also called cyclohexanone,4-phenyl-. What's more, it is a kind of white to off-white crystalline powder and belongs to the classes of Industrial/Fine Chemicals; Liquid Crystal Intermediates; Miscellaneous; C11 to C12; Carbonyl Compounds; Ketones. Besides, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.45; (2)ACD/LogD (pH 5.5): 2.45; (3)ACD/LogD (pH 7.4): 2.45; (4)ACD/BCF (pH 5.5): 42.78; (5)ACD/BCF (pH 7.4): 42.78; (6)ACD/KOC (pH 5.5): 512; (7)ACD/KOC (pH 7.4): 512; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.537; (12)Molar Refractivity: 52.24 cm3; (13)Molar Volume: 167.1 cm3; (14)Polarizability: 20.71 ×10-24cm3; (15)Surface Tension: 38.9 dyne/cm; (16)Density: 1.042 g/cm3; (17)Flash Point: 123.7 °C; (18)Enthalpy of Vaporization: 53.36 kJ/mol; (19)Boiling Point: 294 °C at 760 mmHg; (20)Vapour Pressure: 0.00167 mmHg at 25°C.
Preparation of 4-Phenylcyclohexanone: it can be prepared by 8-phenyl-1,4-dioxa-spiro[4.5]decane. This reaction will need catalyst K2FeO4/montmorillonite K-10 and solvent CH2Cl2. The reaction time is 15 minutes by heating. The yield is about 82%.
![4-Phenylcyclohexanone can be prepared by 8-phenyl-1,4-dioxa-spiro[4.5]decane.](/UserFilesUpload/Preparation of 4-Phenylcyclohexanone.jpg)
Uses of 4-Phenylcyclohexanone: it can be used to get 5-phenyl-azepan-2-one. This reaction will need reagents Bu4ReO4, trifluoromethanesulfonic acid, NH2OH*HCl and MS 4A, and solvent nitromethane. The reaction time is 2.5 hours by heating. The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes. In addition, do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2CCC(c1ccccc1)CC2
(2)InChI: InChI=1/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
(3)InChIKey: YKAYMASDSHFOGI-UHFFFAOYAM