4-(pyridin-3-yloxy)benzonitrile

• ChemBase ID: 265109
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: N#Cc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C12H8N2O/c13-8-10-3-5-11(6-4-10)15-12-2-1-7-14-9-12/h1-7,9H
• InChIKey: AIFAURQOXGQJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)benzonitrile
• IUPAC Traditional name: 4-(pyridin-3-yloxy)benzonitrile
• Synonyms: 4-(pyridin-3-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD11178092
• PubChem SID: 164321019
• PubChem CID: 43137984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.064643
• LogD (pH = 7.4): 2.1113195
• Log P: 2.1119568
• Molar Refractivity: 55.8635 cm^3
• Polarizability: 21.587517 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%