ethyl 3,3,3-trifluoropropanoate

• ChemBase ID: 11928
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O=C(CC(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)CC(F)(F)F
• InChI: InChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
• InChIKey: FMDMKDPUFQNVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoropropanoate
• Synonyms: Ethyl 3,3,3-trifluoropropionate; Ethyl 3,3,3-trifluoropropionate 97%

Database IDs

• CAS Number: 352-23-8
• MDL Number: MFCD01348113
• PubChem SID: 160975235
• PubChem CID: 2782349

CALCULATED PROPERTIES

• Acid pKa: 18.14048
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3443192
• LogD (pH = 7.4): 1.3443192
• Log P: 1.3443192
• Molar Refractivity: 27.7208 cm^3
• Polarizability: 10.453396 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C/12mm
• Refractive Index: 1.3912

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%