trifluoro(1,2-13C2)acetyl 2,2,2-trifluoro(1,2-13C2)acetate

• ChemBase ID: 179038
• Molecular Formular: C4F6O3
• Molecular Mass: 214.00203855
• Monoisotopic Mass: 213.98858253
• SMILES: [13C](=O)(O[13C](=O)[13C](F)(F)F)[13C](F)(F)F
• Canonical SMILES: O=[13C]([13C](F)(F)F)O[13C](=O)[13C](F)(F)F
• InChI: InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10/i1+1,2+1,3+1,4+1
• InChIKey: QAEDZJGFFMLHHQ-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(1,2-^1^3C₂)acetyl 2,2,2-trifluoro(1,2-^1^3C₂)acetate
• IUPAC Traditional name: trifluoro(1,2-^1^3C₂)acetyl 2,2,2-trifluoro(1,2-^1^3C₂)acetate
• Synonyms: 2,2,2-Trifluoroacetic Acid 1,1'-Anhydride-13C4; Trifluoroacetic Acid Anhydride-13C4; 2,2,2-Trifluoroacetic Anhydride-13C4; Bis(trifluoroacetic) Anhydride-13C4; Hexafluoroacetic Anhydride-13C4; NSC 96965-13C4; Perfluoroacetic Anhydride-13C4; Trifluoroacetyl Anhydride-13C4; Trifluoroacetic Anhydride-13C4

Database IDs

• PubChem SID: 164234948
• PubChem CID: 71752747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9521378
• LogD (pH = 7.4): 1.9521378
• Log P: 1.9521378
• Molar Refractivity: 24.1024 cm^3
• Polarizability: 9.386645 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T786422

It is used to the esterification of cholesterol and phenol.

REFERENCES

• Dauvergne, J., et al.: Tetrahedr. Lett., 45, 43 (2004)