1-(3-bromopyridin-2-yl)ethan-1-one

• ChemBase ID: 290591
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: CC(=O)c1ncccc1Br
• Canonical SMILES: CC(=O)c1ncccc1Br
• InChI: InChI=1S/C7H6BrNO/c1-5(10)7-6(8)3-2-4-9-7/h2-4H,1H3
• InChIKey: SMOWKFOTFNHSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromopyridin-2-yl)ethanone
• Synonyms: 1-(3-Bromopyridin-2-yl)ethanone

Database IDs

• CAS Number: 111043-09-5
• PubChem SID: 180676122
• PubChem CID: 15439077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4677978
• LogD (pH = 7.4): 1.4678235
• Log P: 1.4678239
• Molar Refractivity: 41.5547 cm^3
• Polarizability: 16.063595 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.567476

PROPERTIES

Product Information

• Purity: 95+%; 97%