4-(benzyloxy)cyclohexane-1-carbonitrile

• ChemBase ID: 161784
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: C1CC(CCC1C#N)OCc1ccccc1
• Canonical SMILES: N#CC1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C14H17NO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-5,12,14H,6-9,11H2
• InChIKey: YPSGELVBFTTZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-(benzyloxy)cyclohexane-1-carbonitrile
• Synonyms: 4-(Phenylmethoxy)cyclohexanecarbonitrile

Database IDs

• CAS Number: 95233-32-2
• PubChem SID: 162255919
• PubChem CID: 46780770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9289865
• LogD (pH = 7.4): 2.9289865
• Log P: 2.9289865
• Molar Refractivity: 63.8585 cm^3
• Polarizability: 24.867386 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil