2-[4-(pyridin-2-ylmethoxy)phenyl]acetonitrile

• ChemBase ID: 259039
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: N#CCc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C14H12N2O/c15-9-8-12-4-6-14(7-5-12)17-11-13-3-1-2-10-16-13/h1-7,10H,8,11H2
• InChIKey: HEBWZJBTVOOMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-ylmethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(pyridin-2-ylmethoxy)phenyl]acetonitrile
• Synonyms: 2-[4-(pyridin-2-ylmethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD09950290
• PubChem SID: 164314949
• PubChem CID: 24710496

CALCULATED PROPERTIES

• Acid pKa: 14.219833
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0916698
• LogD (pH = 7.4): 2.0994442
• Log P: 2.0995443
• Molar Refractivity: 64.7416 cm^3
• Polarizability: 25.06089 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%