2-chloro-4-(chloromethyl)-3-methylpyridine

• ChemBase ID: 801209
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: n1c(c(c(cc1)CCl)C)Cl
• Canonical SMILES: ClCc1ccnc(c1C)Cl
• InChI: InChI=1S/C7H7Cl2N/c1-5-6(4-8)2-3-10-7(5)9/h2-3H,4H2,1H3
• InChIKey: PHEYVYIBCSRMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chloromethyl)-3-methylpyridine
• IUPAC Traditional name: 2-chloro-4-(chloromethyl)-3-methylpyridine
• Synonyms: 2-CHLORO-4-(CHLOROMETHYL)-3-METHYLPYRIDINE

Database IDs

• CAS Number: 1211588-98-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6804087
• LogD (pH = 7.4): 2.680458
• Log P: 2.6804588
• Molar Refractivity: 44.6753 cm^3
• Polarizability: 16.816528 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%