Cyclohexanecarboxamide

Reported in EPA TSCA Inventory.

The Cyclohexanecarboxamide with CAS registry number of 1122-56-1 is also known as Cyclohexamethylene carbamide. The IUPAC name and product name are tha same. Its EINECS registry number is 214-351-4. In addition, the formula is C₇H₁₃NO and the molecular weight is 127.18. This chemical is a white amorphous powder that may cause inflammation to the skin or other mucous membranes. It should be sealed in cool and dry place away from oxidants. What's more, it can be used as pharmaceutical intermediate.

Physical properties about Cyclohexanecarboxamide are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.5; (6)ACD/BCF (pH 7.4): 2.5; (7)ACD/KOC (pH 5.5): 66.98; (8)ACD/KOC (pH 7.4): 66.98; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.484; (13)Molar Refractivity: 35.77 cm³; (14)Molar Volume: 124.8 cm³; (15)Surface Tension: 39.7 dyne/cm; (16)Density: 1.018 g/cm³; (17)Flash Point: 123.2 °C; (18)Enthalpy of Vaporization: 51.88 kJ/mol; (19)Boiling Point: 280.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00386 mmHg at 25 °C.

Preparation of Cyclohexanecarboxamide: it is prepared by reaction of cyclohexanecarboxylic acid methyl ester. The reaction needs reagent CH₃AlClNH₂ and solvent benzene at the temperature of 50 °C for 12 hours. The yield is about 93%.

Uses of Cyclohexanecarboxamide: it is used to produce cyclohexyl-carbamic acid methyl ester by reaction with methanol. The reaction occurs with reagents NBS, Hg(OAc)₂ and solvent dimethylformamide with other condition of ambient temperature for 12 hours. The yield is about 100%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(CC1)C(=O)N
2. InChI: InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
3. InChIKey: PNZXMIKHJXIPEK-UHFFFAOYSA-N