1-(6-fluoropyridin-2-yl)ethan-1-one

• ChemBase ID: 804709
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: C(=O)(C)c1nc(ccc1)F
• Canonical SMILES: Fc1cccc(n1)C(=O)C
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
• InChIKey: FUQLSKITBLFONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-fluoropyridin-2-yl)ethanone
• Synonyms: 1-(6-FLUOROPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 501009-05-8

CALCULATED PROPERTIES

• Acid pKa: 14.788521
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2357038
• LogD (pH = 7.4): 1.2357038
• Log P: 1.2357038
• Molar Refractivity: 35.163 cm^3
• Polarizability: 12.8894825 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%