2-phenoxybenzonitrile

• ChemBase ID: 101312
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: N#Cc1c(Oc2ccccc2)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H9NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H
• InChIKey: BNVCOVNARIQBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxybenzonitrile
• IUPAC Traditional name: 2-phenoxybenzonitrile
• Synonyms: 2-phenoxybenzonitrile

Database IDs

• CAS Number: 6476-32-0
• MDL Number: MFCD08271960
• PubChem SID: 162089147
• PubChem CID: 12548616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3296292
• LogD (pH = 7.4): 3.3296292
• Log P: 3.3296292
• Molar Refractivity: 58.0204 cm^3
• Polarizability: 22.508535 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%