1-(5-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 277330
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: c1(C(=O)C)cc(F)cnc1
• Canonical SMILES: CC(=O)c1cc(F)cnc1
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,1H3
• InChIKey: ZFUZBTNPVIGXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(5-Fluoropyridin-3-yl)ethanone; 1-(5-fluoropyridin-3-yl)ethan-1-one

Database IDs

• CAS Number: 342602-55-5
• MDL Number: MFCD07375075
• PubChem SID: 164333240
• PubChem CID: 45079640

CALCULATED PROPERTIES

• Acid pKa: 15.318951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4558936
• LogD (pH = 7.4): 0.45592248
• Log P: 0.45592284
• Molar Refractivity: 34.5203 cm^3
• Polarizability: 12.885369 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%; 95+%; 98%