4-chloro-2-(chloromethyl)-5-methylpyridine

• ChemBase ID: 814366
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: n1c(cc(c(c1)C)Cl)CCl
• Canonical SMILES: ClCc1ncc(c(c1)Cl)C
• InChI: InChI=1S/C7H7Cl2N/c1-5-4-10-6(3-8)2-7(5)9/h2,4H,3H2,1H3
• InChIKey: JQUBWKXBOZRUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-5-methylpyridine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-5-methylpyridine
• Synonyms: 4-chloro-2-(chloromethyl)-5-methylpyridine

Database IDs

• CAS Number: 1196157-08-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.537321
• LogD (pH = 7.4): 2.5416973
• Log P: 2.5417535
• Molar Refractivity: 43.0918 cm^3
• Polarizability: 16.76106 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%