4-(pyridin-2-yloxy)benzonitrile

• ChemBase ID: 92825
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: n1c(cccc1)Oc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H
• InChIKey: ZVQAOOXNUVKQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-(pyridin-2-yloxy)benzonitrile
• Synonyms: 4-(pyridin-2-yloxy)benzonitrile; 4-(Pyridin-2-yloxy)benzonitrile 97%

Database IDs

• CAS Number: 270260-33-8
• MDL Number: MFCD08543445
• PubChem SID: 162079523
• PubChem CID: 18525832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7062962
• LogD (pH = 7.4): 2.7064128
• Log P: 2.7064142
• Molar Refractivity: 56.177 cm^3
• Polarizability: 21.59017 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%