3-(phenoxymethyl)benzonitrile

• ChemBase ID: 101456
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N#Cc1cc(COc2ccccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-12-5-4-6-13(9-12)11-16-14-7-2-1-3-8-14/h1-9H,11H2
• InChIKey: CCCLIXBSUZNVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)benzonitrile
• IUPAC Traditional name: 3-(phenoxymethyl)benzonitrile
• Synonyms: 3-(phenoxymethyl)benzonitrile

Database IDs

• CAS Number: 57928-72-0
• MDL Number: MFCD09025918
• PubChem SID: 162087131
• PubChem CID: 12222180

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: 24.288818 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%