2-bromo-1-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 811438
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: C(=O)(CBr)c1ncccc1
• Canonical SMILES: BrCC(=O)c1ccccn1
• InChI: InChI=1S/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2
• InChIKey: DNPMOGQMEOPVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyridin-2-yl)ethanone
• Synonyms: 2-BROMO-1-PYRIDIN-2-YL-ETHANONE

Database IDs

• CAS Number: 40086-66-6

CALCULATED PROPERTIES

• Acid pKa: 14.392938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4214048
• LogD (pH = 7.4): 1.4219038
• Log P: 1.4219103
• Molar Refractivity: 41.6686 cm^3
• Polarizability: 15.971244 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%