4-(cyclohexyloxy)benzonitrile

• ChemBase ID: 266929
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N#Cc1ccc(OC2CCCCC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OC1CCCCC1
• InChI: InChI=1S/C13H15NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2
• InChIKey: XTMHFCUGHJGBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexyloxy)benzonitrile
• IUPAC Traditional name: 4-(cyclohexyloxy)benzonitrile
• Synonyms: 4-(cyclohexyloxy)benzonitrile

Database IDs

• MDL Number: MFCD11135581
• PubChem SID: 164322839
• PubChem CID: 17835976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4709413
• LogD (pH = 7.4): 3.4709413
• Log P: 3.4709413
• Molar Refractivity: 59.257 cm^3
• Polarizability: 23.159534 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.85

Product Information

• Purity: 95%