3,3,3-trifluoro-2-oxopropanoyl fluoride

• ChemBase ID: 97410
• Molecular Formular: C3F4O2
• Molecular Mass: 144.0245128
• Monoisotopic Mass: 143.98344212
• SMILES: FC(=O)C(=O)C(F)(F)F
• Canonical SMILES: FC(=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C3F4O2/c4-2(9)1(8)3(5,6)7
• InChIKey: NSODUNDFRPXDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-oxopropanoyl fluoride
• IUPAC Traditional name: 3,3,3-trifluoro-2-oxopropanoyl fluoride
• Synonyms: Trifluoropyruvyl fluoride

Database IDs

• MDL Number: MFCD04038870
• PubChem SID: 162084017
• PubChem CID: 2782444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.443943
• LogD (pH = 7.4): 1.443943
• Log P: 1.443943
• Molar Refractivity: 18.2234 cm^3
• Polarizability: 6.653307 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39364°C
• Flash Point: none°C

Safety Information

• Storage Warning: Toxic/Corrosive

DETAILS

Apollo Scientific Ltd - PC4478

Short shelf-life (dimerises) made to order