1-(4-bromo-6-chloropyridin-2-yl)ethan-1-one

• ChemBase ID: 813713
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: C(=O)(C)c1nc(cc(c1)Br)Cl
• Canonical SMILES: Brc1cc(Cl)nc(c1)C(=O)C
• InChI: InChI=1S/C7H5BrClNO/c1-4(11)6-2-5(8)3-7(9)10-6/h2-3H,1H3
• InChIKey: CBQHNDYMWWBUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-6-chloropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-6-chloropyridin-2-yl)ethanone
• Synonyms: 1-(4-bromo-6-chloropyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060815-65-7

CALCULATED PROPERTIES

• Acid pKa: 14.754501
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2920456
• LogD (pH = 7.4): 2.2920456
• Log P: 2.2920456
• Molar Refractivity: 47.4208 cm^3
• Polarizability: 18.10408 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%