2-bromo-1-(2-chloropyridin-4-yl)ethan-1-one

• ChemBase ID: 101351
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: c1(C(=O)CBr)cc(ncc1)Cl
• Canonical SMILES: BrCC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C7H5BrClNO/c8-4-6(11)5-1-2-10-7(9)3-5/h1-3H,4H2
• InChIKey: BZWBRLWSWBQIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-chloropyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-chloropyridin-4-yl)ethanone
• Synonyms: 2-bromo-1-(2-chloropyridin-4-yl)ethanone

Database IDs

• CAS Number: 23794-16-3
• MDL Number: MFCD09702373
• PubChem SID: 162086843
• PubChem CID: 16720431

CALCULATED PROPERTIES

• Acid pKa: 15.080177
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8602817
• LogD (pH = 7.4): 1.8602818
• Log P: 1.8602818
• Molar Refractivity: 47.9067 cm^3
• Polarizability: 18.013636 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%