3-fluorooxan-4-one

• ChemBase ID: 65114
• Molecular Formular: C5H7FO2
• Molecular Mass: 118.1062832
• Monoisotopic Mass: 118.04300768
• SMILES: C1(COCCC1=O)F
• Canonical SMILES: O=C1CCOCC1F
• InChI: InChI=1S/C5H7FO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2
• InChIKey: QORMSHMHGGKSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorooxan-4-one
• IUPAC Traditional name: 3-fluorooxan-4-one
• Synonyms: 3-Fluorodihydro-2H-pyran-4(3H)-one

Database IDs

• CAS Number: 624734-19-6
• MDL Number: MFCD11977351
• PubChem SID: 162030853
• PubChem CID: 23533602

CALCULATED PROPERTIES

• Acid pKa: 14.965621
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28344607
• LogD (pH = 7.4): 0.28344607
• Log P: 0.28344607
• Molar Refractivity: 25.134 cm^3
• Polarizability: 9.848055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%; 95+%