methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

• ChemBase ID: 98227
• Molecular Formular: C5H4F6O2
• Molecular Mass: 210.0744792
• Monoisotopic Mass: 210.01154869
• SMILES: O=C(OC)C(C(F)(F)F)C(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H4F6O2/c1-13-3(12)2(4(6,7)8)5(9,10)11/h2H,1H3
• InChIKey: JGGBVFLRNNDHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
• Synonyms: Methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate; Methyl 3,3,3-trifluoro-2-(trifluoromethyl)propionate; 2-(Methoxycarbonyl)-2H-perfluoropropane; Methyl 2H-perfluoro-2-methylpropanoate 98%

Database IDs

• CAS Number: 360-54-3
• MDL Number: MFCD00054663
• PubChem SID: 162084679
• PubChem CID: 9673

CALCULATED PROPERTIES

• Acid pKa: 11.041628
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8949234
• LogD (pH = 7.4): 1.8948263
• Log P: 1.8949246
• Molar Refractivity: 28.4792 cm^3
• Polarizability: 10.686238 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C
• Flash Point: 60°C
• Density: 1.604
• Refractive Index: 1.269

Safety Information

• Storage Warning: Flammable