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

• ChemBase ID: 802200
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: C(=O)(CBr)c1ncc(cc1)Cl
• Canonical SMILES: BrCC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C7H5BrClNO/c8-3-7(11)6-2-1-5(9)4-10-6/h1-2,4H,3H2
• InChIKey: LAZQJVLXFVZZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-chloropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-chloropyridin-2-yl)ethanone
• Synonyms: 2-BROMO-1-(5-CHLOROPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 94952-47-3

CALCULATED PROPERTIES

• Acid pKa: 14.385653
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.025949
• LogD (pH = 7.4): 2.025955
• Log P: 2.025955
• Molar Refractivity: 46.4734 cm^3
• Polarizability: 17.976889 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%