2-cyclohexylacetonitrile

• ChemBase ID: 261529
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N#CCC1CCCCC1
• Canonical SMILES: N#CCC1CCCCC1
• InChI: InChI=1S/C8H13N/c9-7-6-8-4-2-1-3-5-8/h8H,1-6H2
• InChIKey: MXFPACNADGXIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylacetonitrile
• IUPAC Traditional name: 2-cyclohexylacetonitrile
• Synonyms: 2-cyclohexylacetonitrile

Database IDs

• MDL Number: MFCD00058667
• PubChem SID: 164317439
• PubChem CID: 10953488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1367068
• LogD (pH = 7.4): 2.1367068
• Log P: 2.1367068
• Molar Refractivity: 37.4003 cm^3
• Polarizability: 14.580796 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%