1-(4-bromopyridin-3-yl)ethan-1-one

• ChemBase ID: 815743
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: C(=O)(C)c1cnccc1Br
• Canonical SMILES: CC(=O)c1cnccc1Br
• InChI: InChI=1S/C7H6BrNO/c1-5(10)6-4-9-3-2-7(6)8/h2-4H,1H3
• InChIKey: LUDXKDMFATZDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromopyridin-3-yl)ethanone
• Synonyms: 1-(4-bromopyridin-3-yl)ethanone

Database IDs

• CAS Number: 192575-17-0

CALCULATED PROPERTIES

• Acid pKa: 15.1427965
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0812335
• LogD (pH = 7.4): 1.0819643
• Log P: 1.0819736
• Molar Refractivity: 41.9267 cm^3
• Polarizability: 16.055202 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%