3-bromo-4-(chloromethyl)pyridine

• ChemBase ID: 814991
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: n1cc(c(cc1)CCl)Br
• Canonical SMILES: ClCc1ccncc1Br
• InChI: InChI=1S/C6H5BrClN/c7-6-4-9-2-1-5(6)3-8/h1-2,4H,3H2
• InChIKey: VXINHFGHWYFFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060802-26-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1088057
• LogD (pH = 7.4): 2.1115332
• Log P: 2.1115682
• Molar Refractivity: 41.3908 cm^3
• Polarizability: 16.025566 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%