1-(4,6-dibromopyridin-2-yl)ethan-1-one

• ChemBase ID: 813720
• Molecular Formular: C7H5Br2NO
• Molecular Mass: 278.9287
• Monoisotopic Mass: 276.87378779
• SMILES: C(=O)(C)c1nc(cc(c1)Br)Br
• Canonical SMILES: Brc1cc(Br)nc(c1)C(=O)C
• InChI: InChI=1S/C7H5Br2NO/c1-4(11)6-2-5(8)3-7(9)10-6/h2-3H,1H3
• InChIKey: ZMTPLSHWCQDKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dibromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,6-dibromopyridin-2-yl)ethanone
• Synonyms: 1-(4,6-dibromopyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060815-82-8

CALCULATED PROPERTIES

• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.755317
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4420984
• LogD (pH = 7.4): 2.4420984
• Log P: 2.4420984
• Molar Refractivity: 50.0197 cm^3
• Polarizability: 19.221926 Å^3

PROPERTIES

Product Information

• Purity: 98%