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

• ChemBase ID: 76410
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: n1c(cccc1)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1ccccn1.Br
• InChI: InChI=1S/C7H6BrNO.BrH/c8-5-7(10)6-3-1-2-4-9-6;/h1-4H,5H2;1H
• InChIKey: BYKVUGZUYJUSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-2-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(pyridin-2-yl)ethanone hydrobromide
• Synonyms: 2-bromo-1-(2-pyridinyl)-1-ethanone hydrobromide; Ethanone, 2-bromo-1-(2-pyridinyl)-, hydrobromide; 2-(Bromoacetyl)pyridine hydrobromide

Database IDs

• CAS Number: 17570-98-8
• MDL Number: MFCD02181196
• PubChem SID: 162041315
• PubChem CID: 2776231

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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 95+%