2-bromo-1-(5-bromopyridin-2-yl)ethan-1-one

• ChemBase ID: 814207
• Molecular Formular: C7H5Br2NO
• Molecular Mass: 278.9287
• Monoisotopic Mass: 276.87378779
• SMILES: C(=O)(CBr)c1ncc(cc1)Br
• Canonical SMILES: BrCC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C7H5Br2NO/c8-3-7(11)6-2-1-5(9)4-10-6/h1-2,4H,3H2
• InChIKey: PVPDCNGXAFKAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromopyridin-2-yl)ethanone
• Synonyms: 2-bromo-1-(5-bromopyridin-2-yl)ethanone

Database IDs

• CAS Number: 870694-43-2

CALCULATED PROPERTIES

• Acid pKa: 14.35455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1906538
• LogD (pH = 7.4): 2.1906629
• Log P: 2.1906629
• Molar Refractivity: 49.2914 cm^3
• Polarizability: 19.095612 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%