3-fluorobutan-2-one

• ChemBase ID: 7120
• Molecular Formular: C4H7FO
• Molecular Mass: 90.0961832
• Monoisotopic Mass: 90.04809306
• SMILES: O=C(C)C(C)F
• Canonical SMILES: CC(=O)C(F)C
• InChI: InChI=1S/C4H7FO/c1-3(5)4(2)6/h3H,1-2H3
• InChIKey: LJOQCXPELWJBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobutan-2-one
• IUPAC Traditional name: 3-fluorobutan-2-one
• Synonyms: 3-Fluoro-2-oxobutane; 3-Fluorobutan-2-one; 3-Fluoro-2-butanone

Database IDs

• CAS Number: 814-79-9
• MDL Number: MFCD01862088
• PubChem SID: 160970427
• PubChem CID: 2774453

CALCULATED PROPERTIES

• Acid pKa: 16.850512
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7488878
• LogD (pH = 7.4): 0.7488878
• Log P: 0.7488878
• Molar Refractivity: 20.6988 cm^3
• Polarizability: 7.955713 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76°C

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable
• TSCA Listed: false