4-bromo-3-(chloromethyl)pyridine

• ChemBase ID: 815126
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: n1cc(c(cc1)Br)CCl
• Canonical SMILES: ClCc1cnccc1Br
• InChI: InChI=1S/C6H5BrClN/c7-6-1-2-9-4-5(6)3-8/h1-2,4H,3H2
• InChIKey: GJXLYUKFBKGMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(chloromethyl)pyridine
• IUPAC Traditional name: 4-bromo-3-(chloromethyl)pyridine
• Synonyms: 4-bromo-3-(chloromethyl)pyridine

Database IDs

• CAS Number: 1060808-80-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1051657
• LogD (pH = 7.4): 2.1114867
• Log P: 2.1115682
• Molar Refractivity: 41.3908 cm^3
• Polarizability: 16.021715 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%