2-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}acetonitrile

• ChemBase ID: 259040
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: N#CCc1ccc(OCc2cnc(Cl)cc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccc(nc1)Cl
• InChI: InChI=1S/C14H11ClN2O/c15-14-6-3-12(9-17-14)10-18-13-4-1-11(2-5-13)7-8-16/h1-6,9H,7,10H2
• InChIKey: KCGMQQGHYXNYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD09808143
• PubChem SID: 164314950
• PubChem CID: 18070291

CALCULATED PROPERTIES

• Acid pKa: 14.222341
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8422873
• LogD (pH = 7.4): 2.8422942
• Log P: 2.8422942
• Molar Refractivity: 71.1299 cm^3
• Polarizability: 26.986954 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%