4-methylcyclohexane-1-carbonitrile

• ChemBase ID: 261108
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N#CC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)C#N
• InChI: InChI=1S/C8H13N/c1-7-2-4-8(6-9)5-3-7/h7-8H,2-5H2,1H3
• InChIKey: QUDYVSRXUSHARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-methylcyclohexane-1-carbonitrile
• Synonyms: 4-methylcyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD11641482
• PubChem SID: 164317018
• PubChem CID: 13685275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2351243
• LogD (pH = 7.4): 2.2351243
• Log P: 2.2351243
• Molar Refractivity: 37.3738 cm^3
• Polarizability: 14.580796 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%