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

• ChemBase ID: 802203
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(CBr)c1nccc(c1)OC
• Canonical SMILES: COc1cc(ncc1)C(=O)CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-6-2-3-10-7(4-6)8(11)5-9/h2-4H,5H2,1H3
• InChIKey: RCWOHWBGKXDPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methoxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methoxypyridin-2-yl)ethanone
• Synonyms: 2-BROMO-1-(4-METHOXYPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 96718-53-5

CALCULATED PROPERTIES

• Acid pKa: 14.239989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2509152
• LogD (pH = 7.4): 1.2640685
• Log P: 1.2642391
• Molar Refractivity: 48.1318 cm^3
• Polarizability: 18.534475 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%