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

• ChemBase ID: 797372
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: n1c(c(ccc1)F)C(=O)C
• Canonical SMILES: CC(=O)c1ncccc1F
• InChI: InChI=1S/C7H6FNO/c1-5(10)7-6(8)3-2-4-9-7/h2-4H,1H3
• InChIKey: CCZMVVFNNQQTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoropyridin-2-yl)ethanone
• Synonyms: 2-Acetyl-3-fluoropyridine

Database IDs

• CAS Number: 87674-20-2

CALCULATED PROPERTIES

• Acid pKa: 14.18133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8417645
• LogD (pH = 7.4): 0.841773
• Log P: 0.84177315
• Molar Refractivity: 34.1483 cm^3
• Polarizability: 12.890802 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%