3,3,3-trifluoropropyl 3,3,3-trifluoropropanoate

• ChemBase ID: 99269
• Molecular Formular: C6H6F6O2
• Molecular Mass: 224.1010592
• Monoisotopic Mass: 224.02719875
• SMILES: O(CCC(F)(F)F)C(=O)CC(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)OCCC(F)(F)F
• InChI: InChI=1S/C6H6F6O2/c7-5(8,9)1-2-14-4(13)3-6(10,11)12/h1-3H2
• InChIKey: BGGNUZQHARCMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropyl 3,3,3-trifluoropropanoate
• IUPAC Traditional name: 3,3,3-trifluoropropyl 3,3,3-trifluoropropanoate
• Synonyms: 3,3,3-Trifluoropropyl 3,3,3-trifluoropropionate; 3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate 98+%

Database IDs

• PubChem SID: 162105281
• PubChem CID: 45933756

CALCULATED PROPERTIES

• Acid pKa: 18.140474
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9340385
• LogD (pH = 7.4): 1.9340385
• Log P: 1.9340385
• Molar Refractivity: 32.8741 cm^3
• Polarizability: 12.342801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/300mm

Safety Information

• Storage Warning: Flammable/Irritant