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

• ChemBase ID: 814402
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: n1c(cc(c(c1)C)Br)CCl
• Canonical SMILES: ClCc1ncc(c(c1)Br)C
• InChI: InChI=1S/C7H7BrClN/c1-5-4-10-6(3-9)2-7(5)8/h2,4H,3H2,1H3
• InChIKey: WPJWGUZMPIBXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-30-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7014806
• LogD (pH = 7.4): 2.7063982
• Log P: 2.7064614
• Molar Refractivity: 45.9098 cm^3
• Polarizability: 17.754269 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%