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Molecule
Ethyl 2,2,3,3,3-Pentafluoropropanoate
CAS: 426-65-3 · C5H5F5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 426-65-3
- Molecular Formula
- C5H5F5O2
- Molecular Mass
- 192.08 g/mol
Identifiers
CAS Registry Number
426-65-3
SMILES
CCOC(=O)C(F)(F)C(F)(F)F
InChI Key
DBOFMRQAMAZKQY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3
Names and Synonyms
- Ethyl 2,2,3,3,3-Pentafluoropropanoate Synonym
- Propanoic acid, 2,2,3,3,3-pentafluoro-, ethyl ester Synonym
- Propionic acid, pentafluoro-, ethyl ester Synonym
- Propanoic acid, pentafluoro-, ethyl ester Synonym
- Ethyl 2,2,3,3,3-pentafluoropropanoate Synonym
- Ethyl pentafluoropropionate Synonym
- Ethyl perfluoropropionate Synonym
- Pentafluoropropanoic acid ethyl ester Synonym
- Ethyl pentafluoropropanoate Synonym
- Ethyl 2,2,3,3,3-pentafluoropropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.08 g/mol | CAS Common Chemistry |
| 192.08299999999997 g/mol | RDKit | |
| 192.083 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.289 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBOFMRQAMAZKQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5 °C | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,3-pentafluoropropanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7470999999999999 | RDKit |
| 1.7471 | RDKit | |
| Molar Refractivity | 27.63499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 192.0209705 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.08 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
