4-CYANO-4-PHENYLCYCLOHEXANONE

The CAS register number of 4-Cyano-4-phenylcyclohexanone is 25115-74-6. It also can be called as Cyclohexanecarbonitrile,4-oxo-1-phenyl- and the IUPAC name about this chemical is 4-oxo-1-phenylcyclohexane-1-carbonitrile. The molecular formula about this chemical is C₁₃H₁₃NO and molecular weight is 199.25.

Physical properties about 4-Cyano-4-phenylcyclohexanone are: (1)ACD/LogP: 1.54; (2)ACD/LogD (pH 5.5): 1.54; (3)ACD/LogD (pH 7.4): 1.54; (4)ACD/BCF (pH 5.5): 8.66; (5)ACD/BCF (pH 7.4): 8.66; (6)ACD/KOC (pH 5.5): 163.23; (7)ACD/KOC (pH 7.4): 163.23; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 40.86Ų; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 57.18 cm³; (13)Molar Volume: 177.6 cm³; (14)Polarizability: 22.67x10^-24cm³; (15)Surface Tension: 47.1 dyne/cm; (16)Enthalpy of Vaporization: 62.65 kJ/mol; (17)Boiling Point: 378.6 °C at 760 mmHg; (18)Vapour Pressure: 6.22E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 8-phenyl-1,4-dioxa-sπro[4.5]decane-8-carbonitrile at heating. This reaction will need reagent acetic acid. The reaction time is 20 hour(s). The yield is about 90%.

Uses of 4-Cyano-4-phenylcyclohexanone: it can be used to produce 2-Brom-4-cyan-4-phenyl-cyclohexanon at heating. This reaction will need reagent NBS and solvent CCl₄ with reaction time of 1.5 hours. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation or in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2CCC(C#N)(c1ccccc1)CC2
(2)InChI: InChI=1/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
(3)InChIKey: GKXOABVSZWCJJK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
(5)Std. InChIKey: GKXOABVSZWCJJK-UHFFFAOYSA-N