2-bromo-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 806517
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: C(=O)(CBr)c1cnccc1
• Canonical SMILES: BrCC(=O)c1cccnc1
• InChI: InChI=1S/C7H6BrNO/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5H,4H2
• InChIKey: IQMGXSROJBYCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyridin-3-yl)ethanone
• Synonyms: 2-BROMO-1-PYRIDIN-3-YLETHANONE

Database IDs

• CAS Number: 6221-12-1

CALCULATED PROPERTIES

• Acid pKa: 14.956641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0289599
• LogD (pH = 7.4): 1.0359697
• Log P: 1.03606
• Molar Refractivity: 42.0406 cm^3
• Polarizability: 15.966774 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%