3-(bromomethyl)pyridine

• ChemBase ID: 180386
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1c(cccn1)CBr
• Canonical SMILES: BrCc1cccnc1
• InChI: InChI=1S/C6H6BrN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2
• InChIKey: KHCXGFNZZRXOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)pyridine
• IUPAC Traditional name: 3-(bromomethyl)pyridine
• Synonyms: 3-(Bromomethyl)pyridine

Database IDs

• CAS Number: 69966-55-8
• MDL Number: MFCD08669746
• PubChem SID: 164236296
• PubChem CID: 245934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4505253
• LogD (pH = 7.4): 1.5272151
• Log P: 1.5283108
• Molar Refractivity: 36.7515 cm^3
• Polarizability: 13.993468 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true