4-chloro-2-[(4-chlorophenyl)methoxy]pyridine

• ChemBase ID: 796692
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: n1c(cc(cc1)Cl)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1nccc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-10-3-1-9(2-4-10)8-16-12-7-11(14)5-6-15-12/h1-7H,8H2
• InChIKey: XLQJELKJQHTXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(4-chlorophenyl)methoxy]pyridine
• IUPAC Traditional name: 4-chloro-2-[(4-chlorophenyl)methoxy]pyridine
• Synonyms: 4-Chloro-2-((4-chlorobenzyl)oxy)pyridine

Database IDs

• CAS Number: 1346707-11-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1248374
• LogD (pH = 7.4): 4.124921
• Log P: 4.1249223
• Molar Refractivity: 64.9 cm^3
• Polarizability: 25.293915 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%