2-(bromomethyl)-3-methylpyridine

• ChemBase ID: 799121
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: n1c(c(ccc1)C)CBr
• Canonical SMILES: BrCc1ncccc1C
• InChI: InChI=1S/C7H8BrN/c1-6-3-2-4-9-7(6)5-8/h2-4H,5H2,1H3
• InChIKey: XGEGMUFLOUPCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-methylpyridine
• IUPAC Traditional name: 2-(bromomethyl)-3-methylpyridine
• Synonyms: 2-(bromomethyl)-3-methylpyridine

Database IDs

• CAS Number: 438218-62-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0485673
• LogD (pH = 7.4): 2.122173
• Log P: 2.123204
• Molar Refractivity: 41.2705 cm^3
• Polarizability: 15.733972 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%