3-(benzyloxy)benzonitrile

• ChemBase ID: 58647
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1(cccc(c1)C#N)OCc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,11H2
• InChIKey: VLZQTLUSPQUQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzonitrile
• IUPAC Traditional name: 3-(benzyloxy)benzonitrile
• Synonyms: 3-(Benzyloxy)benzonitrile

Database IDs

• CAS Number: 61147-43-1
• MDL Number: MFCD04038812
• PubChem SID: 162063410
• PubChem CID: 561329

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: 24.28927 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false