4-(bromomethyl)pyridine

• ChemBase ID: 180385
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1cc(ccn1)CBr
• Canonical SMILES: BrCc1ccncc1
• InChI: InChI=1S/C6H6BrN/c7-5-6-1-3-8-4-2-6/h1-4H,5H2
• InChIKey: KRLKXOLFFQWKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)pyridine
• IUPAC Traditional name: 4-(bromomethyl)pyridine
• Synonyms: 4-(Bromomethyl)pyridine; Pyridine, 4-(bromomethyl)- (9CI)

Database IDs

• CAS Number: 54751-01-8
• MDL Number: MFCD11040530
• PubChem SID: 164236295
• PubChem CID: 642799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4164495
• LogD (pH = 7.4): 1.5266521
• Log P: 1.5283108
• Molar Refractivity: 36.7515 cm^3
• Polarizability: 13.993238 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%