2-(bromomethyl)pyridine

• ChemBase ID: 180387
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(ccccn1)CBr
• Canonical SMILES: BrCc1ccccn1
• InChI: InChI=1S/C6H6BrN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2
• InChIKey: OFPWMRMIFDHXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)pyridine
• IUPAC Traditional name: 2-(bromomethyl)pyridine
• Synonyms: 2-(Bromomethyl)pyridine

Database IDs

• CAS Number: 55401-97-3
• PubChem SID: 164236297
• PubChem CID: 564209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5862191
• LogD (pH = 7.4): 1.6094773
• Log P: 1.6097826
• Molar Refractivity: 36.2293 cm^3
• Polarizability: 13.994886 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true