3-[(cyclohexyloxy)methyl]benzonitrile

• ChemBase ID: 273408
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N#Cc1cc(COC2CCCCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COC1CCCCC1
• InChI: InChI=1S/C14H17NO/c15-10-12-5-4-6-13(9-12)11-16-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2
• InChIKey: JQGDTFRTSCPCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexyloxy)methyl]benzonitrile
• IUPAC Traditional name: 3-[(cyclohexyloxy)methyl]benzonitrile
• Synonyms: 3-[(cyclohexyloxy)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09934599
• PubChem SID: 164329318
• PubChem CID: 24695989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5043893
• LogD (pH = 7.4): 3.5043893
• Log P: 3.5043893
• Molar Refractivity: 64.3609 cm^3
• Polarizability: 25.015594 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%