2-(benzyloxy)benzonitrile

• ChemBase ID: 254995
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N#Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: N#Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,11H2
• InChIKey: CHROPCMKBZZQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)benzonitrile
• IUPAC Traditional name: 2-(benzyloxy)benzonitrile
• Synonyms: 2-(benzyloxy)benzonitrile

Database IDs

• MDL Number: MFCD02257383
• PubChem SID: 164310905
• PubChem CID: 2064024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.396144
• LogD (pH = 7.4): 3.396144
• Log P: 3.396144
• Molar Refractivity: 62.8554 cm^3
• Polarizability: 24.29144 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%