1-(6-bromo-2-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 801595
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: C(=O)(C)c1c(nc(cc1)Br)F
• Canonical SMILES: CC(=O)c1ccc(nc1F)Br
• InChI: InChI=1S/C7H5BrFNO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3
• InChIKey: BLDBYRIGOLOWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-2-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-bromo-2-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(6-BROMO-2-FLUOROPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Molar Refractivity: 44.0 cm^3
• Polarizability: 15.984669 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.704901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8241282
• LogD (pH = 7.4): 1.8241282
• Log P: 1.8241282

PROPERTIES

Product Information

• Purity: 98%