methyl 2,3,3,3-tetrafluoropropanoate

• ChemBase ID: 98208
• Molecular Formular: C4H4F4O2
• Molecular Mass: 160.0669728
• Monoisotopic Mass: 160.01474225
• SMILES: O(C(=O)C(C(F)(F)F)F)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)F
• InChI: InChI=1S/C4H4F4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
• InChIKey: YPGCUXBNTDXTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoropropanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoropropanoate
• Synonyms: Methyl 2,3,3,3-tetrafluoropropionate; Methyl 2H-perfluoropropanoate 97%

Database IDs

• CAS Number: 382-93-4
• MDL Number: MFCD00041536
• PubChem SID: 162084661
• PubChem CID: 67840

CALCULATED PROPERTIES

• Acid pKa: 14.173213
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1634446
• LogD (pH = 7.4): 1.1634445
• Log P: 1.1634446
• Molar Refractivity: 22.6183 cm^3
• Polarizability: 8.806241 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C
• Flash Point: 25°C
• Density: 1.353
• Refractive Index: 1.318

Safety Information

• Storage Warning: Flammable

DETAILS

Apollo Scientific Ltd - PC5143

NMR data: J. Fluorine Chem., 1984, 25, 203.