ethyl 3-chloro-2,2,3,3-tetrafluoropropanoate

• ChemBase ID: 97524
• Molecular Formular: C5H5ClF4O2
• Molecular Mass: 208.5386128
• Monoisotopic Mass: 207.99141996
• SMILES: O(C(=O)C(F)(F)C(F)(F)Cl)CC
• Canonical SMILES: CCOC(=O)C(C(Cl)(F)F)(F)F
• InChI: InChI=1S/C5H5ClF4O2/c1-2-12-3(11)4(7,8)5(6,9)10/h2H2,1H3
• InChIKey: FBLDISGAMTZLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24482-88-0
• MDL Number: MFCD04039264
• PubChem SID: 162084131
• PubChem CID: 2782494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3190143
• LogD (pH = 7.4): 2.3190143
• Log P: 2.3190143
• Molar Refractivity: 32.6744 cm^3
• Polarizability: 12.493368 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94°C
• Density: 1.269
• Refractive Index: 1.342

Safety Information

• Storage Warning: Irritant