1-(4-methylphenyl)cyclohexane-1-carbonitrile

• ChemBase ID: 34860
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: N#CC1(c2ccc(cc2)C)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• InChIKey: JFUXEEYLCATFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(4-methylphenyl)cyclohexane-1-carbonitrile
• Synonyms: 1-(4-Methylphenyl)cyclohexanecarbonitrile

Database IDs

• CAS Number: 1206-13-9
• MDL Number: MFCD00066917
• PubChem SID: 160998167
• PubChem CID: 71007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1513453
• LogD (pH = 7.4): 4.1513453
• Log P: 4.1513453
• Molar Refractivity: 62.4624 cm^3
• Polarizability: 24.125332 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false