1-[6-(bromomethyl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 802236
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(C)c1nc(ccc1)CBr
• Canonical SMILES: BrCc1cccc(n1)C(=O)C
• InChI: InChI=1S/C8H8BrNO/c1-6(11)8-4-2-3-7(5-9)10-8/h2-4H,5H2,1H3
• InChIKey: SDECKBOHRPKYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(bromomethyl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(bromomethyl)pyridin-2-yl]ethanone
• Synonyms: 1-[6-(BROMOMETHYL)PYRIDIN-2-YL]ETHANONE

Database IDs

• CAS Number: 476454-75-8

CALCULATED PROPERTIES

• Acid pKa: 14.958023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5531728
• LogD (pH = 7.4): 1.5532792
• Log P: 1.5532805
• Molar Refractivity: 46.2601 cm^3
• Polarizability: 17.771418 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%