3-chloro-4-(chloromethyl)pyridine

• ChemBase ID: 814979
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: n1cc(c(cc1)CCl)Cl
• Canonical SMILES: ClCc1ccncc1Cl
• InChI: InChI=1S/C6H5Cl2N/c7-3-5-1-2-9-4-6(5)8/h1-2,4H,3H2
• InChIKey: SJHYIPDRTOJPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(chloromethyl)pyridine
• IUPAC Traditional name: 3-chloro-4-(chloromethyl)pyridine
• Synonyms: 3-chloro-4-(chloromethyl)pyridine

Database IDs

• CAS Number: 485828-89-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9447657
• LogD (pH = 7.4): 1.9468337
• Log P: 1.9468602
• Molar Refractivity: 38.5728 cm^3
• Polarizability: 15.021437 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%