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

• ChemBase ID: 99367
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: n1c(c(ccc1)C(=O)C)F
• Canonical SMILES: CC(=O)c1cccnc1F
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3
• InChIKey: KEEHTCBOJCVCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79574-70-2
• MDL Number: MFCD07375072
• PubChem SID: 162085635
• PubChem CID: 12711122

CALCULATED PROPERTIES

• Acid pKa: 14.74584
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8498535
• LogD (pH = 7.4): 0.8498535
• Log P: 0.8498535
• Molar Refractivity: 35.535 cm^3
• Polarizability: 12.886181 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%