2-(phenoxymethyl)benzonitrile

• ChemBase ID: 92190
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N#Cc1ccccc1COc1ccccc1
• Canonical SMILES: N#Cc1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-12-6-4-5-7-13(12)11-16-14-8-2-1-3-9-14/h1-9H,11H2
• InChIKey: RFZUYPHTPWGIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)benzonitrile
• IUPAC Traditional name: 2-(phenoxymethyl)benzonitrile
• Synonyms: 2-(phenoxymethyl)benzonitrile; 2-(Phenoxymethyl)benzonitrile 97%

Database IDs

• CAS Number: 168971-54-8
• MDL Number: MFCD08070461
• PubChem SID: 162078888
• PubChem CID: 6463091

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: 24.289267 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C
• Hydrophobicity(logP): 3.402

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%