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

• ChemBase ID: 814239
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: C(=O)(CBr)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1C(=O)CBr
• InChI: InChI=1S/C7H5BrClNO/c8-4-6(11)5-2-1-3-10-7(5)9/h1-3H,4H2
• InChIKey: CDPOPLQSBPBLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 237384-43-9

CALCULATED PROPERTIES

• Acid pKa: 14.508452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8602802
• LogD (pH = 7.4): 1.8602818
• Log P: 1.8602818
• Molar Refractivity: 47.9067 cm^3
• Polarizability: 18.025234 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%