Cyclohexanecarbonitrile

The Cyclohexanecarbonitrile with CAS registry number of 766-05-2 is also known as Cyclohexanecarboxylic acid nitrile. The IUPAC name and product name are tha same. It belongs to product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 212-157-4. In addition, the formula is C₇H₁₁N and the molecular weight is 109.17. This chemical at low levels causes damage to health that should be sealed in ventilated and dry place without light at room temperature.

Physical properties about Cyclohexanecarbonitrile are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.9; (6)ACD/BCF (pH 7.4): 9.9; (7)ACD/KOC (pH 5.5): 179.53; (8)ACD/KOC (pH 7.4): 179.53; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.451; (11)Molar Refractivity: 32.32 cm³; (12)Molar Volume: 119.9 cm³; (13)Surface Tension: 33.2 dyne/cm; (14)Density: 0.91 g/cm³; (15)Flash Point: 68.8 °C; (16)Enthalpy of Vaporization: 43.6 kJ/mol; (17)Boiling Point: 199.8 °C at 760 mmHg; (18)Vapour Pressure: 0.335 mmHg at 25 °C.

Preparation of Cyclohexanecarbonitrile: it is prepared by reaction of cyclohexanecarboxylic acid amide. The reaction needs reagents bis(trichloromethyl) carbonate, triethylamine and solvent CHCl₃ at the temperature of 50 °C for 2 hours. The yield is about 76%.

Uses of Cyclohexanecarbonitrile: it is used to produce 1-(6-methyl-4-oxo-2-phenyl-3,4-dihydro-2H-[1,3]oxazin-2-yl)-cyclohexanecarbonitrile by reaction with 6-methyl-2-phenyl-[1,3]oxazin-4-one. The reaction occurs with reagents BuLi, N-isopropyl-N-cyclohexylamine and solvent tetrahydrofuran at the temperature of -70 °C for 2 hours. The yield is about 83%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(CC1)C#N
2. InChI: InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
3. InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N

The toxicity data is as follows: