2-bromo-1-(6-bromopyridin-3-yl)ethan-1-one

• ChemBase ID: 101835
• Molecular Formular: C7H5Br2NO
• Molecular Mass: 278.9287
• Monoisotopic Mass: 276.87378779
• SMILES: n1c(ccc(C(=O)CBr)c1)Br
• Canonical SMILES: BrCC(=O)c1ccc(nc1)Br
• InChI: InChI=1S/C7H5Br2NO/c8-3-6(11)5-1-2-7(9)10-4-5/h1-2,4H,3H2
• InChIKey: GKIVTCCIHVRWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(6-bromopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(6-bromopyridin-3-yl)ethanone
• Synonyms: 2-bromo-1-(6-bromopyrid-3-yl)ethanone

Database IDs

• CAS Number: 136592-20-6
• MDL Number: MFCD09746035
• PubChem SID: 162088077
• PubChem CID: 10850267

CALCULATED PROPERTIES

• Acid pKa: 14.915578
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.010333
• LogD (pH = 7.4): 2.0103345
• Log P: 2.0103347
• Molar Refractivity: 50.5056 cm^3
• Polarizability: 19.136473 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%