1-(4-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 807307
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: C(=O)(C)c1cnccc1F
• Canonical SMILES: CC(=O)c1cnccc1F
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-4-9-3-2-7(6)8/h2-4H,1H3
• InChIKey: BSLIWMJVTPIDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(4-FLUOROPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 886364-63-2

CALCULATED PROPERTIES

• Acid pKa: 14.74644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44970244
• LogD (pH = 7.4): 0.45584384
• Log P: 0.45592284
• Molar Refractivity: 34.5203 cm^3
• Polarizability: 12.88468 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%