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

• ChemBase ID: 813253
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: C(=O)(CBr)c1cnc(cc1)Cl
• Canonical SMILES: BrCC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C7H5BrClNO/c8-3-6(11)5-1-2-7(9)10-4-5/h1-2,4H,3H2
• InChIKey: ULZREOFAPZUQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(6-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(6-chloropyridin-3-yl)ethanone
• Synonyms: 2-BROMO-1-(6-CHLOROPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 23794-13-0

CALCULATED PROPERTIES

• Acid pKa: 14.981452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.860281
• LogD (pH = 7.4): 1.8602818
• Log P: 1.8602818
• Molar Refractivity: 47.9067 cm^3
• Polarizability: 18.0149 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%