ethyl 2,3,3,3-tetrafluoropropanoate

• ChemBase ID: 93603
• Molecular Formular: C5H6F4O2
• Molecular Mass: 174.0935528
• Monoisotopic Mass: 174.03039231
• SMILES: FC(C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)F
• InChI: InChI=1S/C5H6F4O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2H2,1H3
• InChIKey: YJROLMPBFOAPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,3,3-tetrafluoropropanoate
• IUPAC Traditional name: ethyl 2,3,3,3-tetrafluoropropanoate
• Synonyms: Ethyl 2,3,3,3-tetrafluoropropanoate

Database IDs

• CAS Number: 399-92-8
• MDL Number: MFCD04039197
• PubChem SID: 162080288
• PubChem CID: 520974

CALCULATED PROPERTIES

• Log P: 1.5202526
• Molar Refractivity: 27.3669 cm^3
• Polarizability: 10.492428 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.173012
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5202526
• LogD (pH = 7.4): 1.5202525

PROPERTIES

Physical Property

• Boiling Point: 94-95°C
• Density: 1.353
• Refractive Index: 1.38

Safety Information

• Storage Warning: Irritant