1-(6-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 70853
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: C(=O)(C)c1cnc(cc1)F
• Canonical SMILES: Fc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C7H6FNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3
• InChIKey: BQQPPKSWFCUWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-fluoropyridin-3-yl)ethanone
• Synonyms: 1-(6-Fluoropyridin-3-yl)ethanone

Database IDs

• CAS Number: 84331-14-6
• MDL Number: MFCD07375076
• PubChem SID: 162036561
• PubChem CID: 13090339

CALCULATED PROPERTIES

• Acid pKa: 15.648866
• 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: 12.88438 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%