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

• ChemBase ID: 290586
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: CCC(Br)C(=O)c1ncccc1
• Canonical SMILES: CCC(C(=O)c1ccccn1)Br
• InChI: InChI=1S/C9H10BrNO/c1-2-7(10)9(12)8-5-3-4-6-11-8/h3-7H,2H2,1H3
• InChIKey: PMAMKVXETFDLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-2-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyridin-2-yl)butan-1-one
• Synonyms: 2-Bromo-1-(pyridin-2-yl)butan-1-one

Database IDs

• CAS Number: 1199773-08-4
• PubChem SID: 180676117
• PubChem CID: 53217356

CALCULATED PROPERTIES

• Acid pKa: 15.453775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5127332
• LogD (pH = 7.4): 2.513191
• Log P: 2.513197
• Molar Refractivity: 50.6865 cm^3
• Polarizability: 19.58579 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%