3-phenoxybenzonitrile

• ChemBase ID: 74302
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: O(c1cccc(c1)C#N)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H9NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H
• InChIKey: IBUQEIIFTPFARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzonitrile
• IUPAC Traditional name: 3-phenoxybenzonitrile
• Synonyms: 3-phenoxybenzonitrile; 3-Cyanodiphenyl ether; 3-Phenoxybenzonitrile 98%

Database IDs

• CAS Number: 50789-45-2
• MDL Number: MFCD05669318
• PubChem SID: 162039221
• PubChem CID: 3414161

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: 22.506384 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.673

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%