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

• ChemBase ID: 69027
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: C(=O)(C)c1c(cncc1)F
• Canonical SMILES: CC(=O)c1ccncc1F
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-2-3-9-4-7(6)8/h2-4H,1H3
• InChIKey: PPULDLJGJZUOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87674-21-3
• MDL Number: MFCD07375077
• PubChem SID: 162034756
• PubChem CID: 13129584

CALCULATED PROPERTIES

• Acid pKa: 14.99937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45590734
• LogD (pH = 7.4): 0.45592263
• Log P: 0.45592284
• Molar Refractivity: 34.5203 cm^3
• Polarizability: 12.886258 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%