2-(benzyloxy)-6-methoxybenzonitrile

• ChemBase ID: 83246
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: N#Cc1c(cccc1OCc1ccccc1)OC
• Canonical SMILES: N#Cc1c(cccc1OC)OCc1ccccc1
• InChI: InChI=1S/C15H13NO2/c1-17-14-8-5-9-15(13(14)10-16)18-11-12-6-3-2-4-7-12/h2-9H,11H2,1H3
• InChIKey: IQODCSAPOJQTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-6-methoxybenzonitrile
• IUPAC Traditional name: 2-(benzyloxy)-6-methoxybenzonitrile
• Synonyms: 6-(Benzyloxy)-o-anisonitrile; 3-(Benzyloxy)-2-cyanoanisole; 2-Cyano-3-methoxyphenyl benzyl ether; 2-(Benzyloxy)-6-methoxybenzonitrile

Database IDs

• CAS Number: 167832-66-8
• MDL Number: MFCD00068212
• PubChem SID: 162070365
• PubChem CID: 519306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2384727
• LogD (pH = 7.4): 3.2384727
• Log P: 3.2384727
• Molar Refractivity: 69.3186 cm^3
• Polarizability: 26.790962 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Harmful