3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile

• ChemBase ID: 796354
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1(cc(ccc1)COc1nccc(c1)Cl)C#N
• Canonical SMILES: N#Cc1cccc(c1)COc1nccc(c1)Cl
• InChI: InChI=1S/C13H9ClN2O/c14-12-4-5-16-13(7-12)17-9-11-3-1-2-10(6-11)8-15/h1-7H,9H2
• InChIKey: LSMGITPAAZWGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(4-chloropyridin-2-yl)oxy]methyl}benzonitrile
• Synonyms: 3-(((4-Chloropyridin-2-yl)oxy)Methyl)benzonitrile

Database IDs

• CAS Number: 1346707-16-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.376889
• LogD (pH = 7.4): 3.3769727
• Log P: 3.3769736
• Molar Refractivity: 65.8168 cm^3
• Polarizability: 25.245354 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%