3-chloro-2-(chloromethyl)pyridine

• ChemBase ID: 802169
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: n1c(c(ccc1)Cl)CCl
• Canonical SMILES: ClCc1ncccc1Cl
• InChI: InChI=1S/C6H5Cl2N/c7-4-6-5(8)2-1-3-9-6/h1-3H,4H2
• InChIKey: MNOCTFZHUCINGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)pyridine
• Synonyms: 3-CHLORO-2-(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 185315-53-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.028029
• LogD (pH = 7.4): 2.0283282
• Log P: 2.028332
• Molar Refractivity: 38.0506 cm^3
• Polarizability: 15.023013 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%