4-bromo-2-(chloromethyl)-6-methylpyridine

• ChemBase ID: 813842
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: n1c(cc(cc1C)Br)CCl
• Canonical SMILES: ClCc1cc(Br)cc(n1)C
• InChI: InChI=1S/C7H7BrClN/c1-5-2-6(8)3-7(4-9)10-5/h2-3H,4H2,1H3
• InChIKey: XHYYSCIEGFVWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)-6-methylpyridine
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)-6-methylpyridine
• Synonyms: 4-bromo-2-(chloromethyl)-6-methylpyridine

Database IDs

• CAS Number: 1196153-09-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3166156
• LogD (pH = 7.4): 2.3243113
• Log P: 2.3244102
• Molar Refractivity: 45.4601 cm^3
• Polarizability: 17.75331 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%