2,2-difluoroacetyl 2,2-difluoroacetate

• ChemBase ID: 7836
• Molecular Formular: C4H2F4O3
• Molecular Mass: 174.0504928
• Monoisotopic Mass: 173.9940068
• SMILES: C(=O)(OC(=O)C(F)F)C(F)F
• Canonical SMILES: FC(C(=O)OC(=O)C(F)F)F
• InChI: InChI=1S/C4H2F4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H
• InChIKey: IYXUFOCLMOXQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroacetyl 2,2-difluoroacetate
• IUPAC Traditional name: 2,2-difluoroacetyl 2,2-difluoroacetate
• Synonyms: Difluoroacetic anhydride; 1,1,5,5-Tetrafluoro-3-oxapentan-2,4-dione; Difluoroacetic anhydride 97%

Database IDs

• CAS Number: 401-67-2
• MDL Number: MFCD02093315
• PubChem SID: 160971143
• PubChem CID: 2774048

CALCULATED PROPERTIES

• Acid pKa: 16.705326
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7501618
• LogD (pH = 7.4): 0.7501618
• Log P: 0.51682854
• Molar Refractivity: 22.3596 cm^3
• Polarizability: 9.102853 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127°C
• Flash Point: none°C
• Density: 1.4

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%