4,5-dichloro-2-(chloromethyl)pyridine

• ChemBase ID: 814422
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: n1c(cc(c(c1)Cl)Cl)CCl
• Canonical SMILES: ClCc1ncc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-2-4-1-5(8)6(9)3-10-4/h1,3H,2H2
• InChIKey: QUAHYVNBPSFMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(chloromethyl)pyridine
• IUPAC Traditional name: 4,5-dichloro-2-(chloromethyl)pyridine
• Synonyms: 4,5-dichloro-2-(chloromethyl)pyridine

Database IDs

• CAS Number: 1196152-01-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6323347
• LogD (pH = 7.4): 2.6323762
• Log P: 2.6323767
• Molar Refractivity: 42.8554 cm^3
• Polarizability: 17.002464 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%