1-(2-bromopyridin-4-yl)ethan-1-one

• ChemBase ID: 810543
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: n1c(cc(cc1)C(=O)C)Br
• Canonical SMILES: Brc1nccc(c1)C(=O)C
• InChI: InChI=1S/C7H6BrNO/c1-5(10)6-2-3-9-7(8)4-6/h2-4H,1H3
• InChIKey: OCOXYYMZTJBJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromopyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromopyridin-4-yl)ethanone
• Synonyms: 2-BROMO-4-ACETYL PYRIDINE

Database IDs

• CAS Number: 139042-59-4

CALCULATED PROPERTIES

• Acid pKa: 15.682527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2874951
• LogD (pH = 7.4): 1.2874955
• Log P: 1.2874955
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 16.104803 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%