propanoyl fluoride

• ChemBase ID: 6420
• Molecular Formular: C3H5FO
• Molecular Mass: 76.0696032
• Monoisotopic Mass: 76.032443
• SMILES: O=C(F)CC
• Canonical SMILES: CCC(=O)F
• InChI: InChI=1S/C3H5FO/c1-2-3(4)5/h2H2,1H3
• InChIKey: WMFABESKCHGSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanoyl fluoride
• IUPAC Traditional name: propanoyl fluoride
• Synonyms: Propionyl fluoride; Propionyl fluoride; Propanoyl fluoride 97%

Database IDs

• CAS Number: 430-71-7
• MDL Number: MFCD00039220
• PubChem SID: 160969727
• PubChem CID: 67937

CALCULATED PROPERTIES

• Acid pKa: 18.752773
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.72293055
• LogD (pH = 7.4): 0.72293055
• Log P: 0.72293055
• Molar Refractivity: 16.4941 cm^3
• Polarizability: 6.172909 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43°C

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Flammable/Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC3875

Packaged in HDPE bottles