2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroacetate

• ChemBase ID: 8079
• Molecular Formular: C5H3F7O2
• Molecular Mass: 228.0649424
• Monoisotopic Mass: 228.00212688
• SMILES: O=C(OCC(C(F)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(COC(=O)C(F)(F)F)(F)F)F
• InChI: InChI=1S/C5H3F7O2/c6-2(7)4(8,9)1-14-3(13)5(10,11)12/h2H,1H2
• InChIKey: QWXXHRSQCJGYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroacetate
• Synonyms: 2,2,3,3-Tetrafluoropropyl trifluoroacetate; 1H,1H,3H-Perfluoropropyl trifluoroacetate; 2,2,3,3-Tetrafluoropropyl trifluoroacetate

Database IDs

• CAS Number: 107551-72-4
• MDL Number: MFCD00516928
• PubChem SID: 160971386
• PubChem CID: 2776755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2218554
• LogD (pH = 7.4): 2.2218554
• Log P: 2.2218554
• Molar Refractivity: 27.6514 cm^3
• Polarizability: 10.812772 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-93°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%