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Molecule
Methyl 2,3,3,3-Tetrafluoro-2-(Trifluoromethyl)Propanoate
CAS: 680-05-7 · C5H3F7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 680-05-7
- Molecular Formula
- C5H3F7O2
- Molecular Mass
- 228.06 g/mol
Identifiers
CAS Registry Number
680-05-7
SMILES
COC(=O)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
CGMUKBZUGMXXEF-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
Names and Synonyms
- Methyl 2,3,3,3-Tetrafluoro-2-(Trifluoromethyl)Propanoate Systematic Name
- Propanoic acid, 2,3,3,3-tetrafluoro-2-(trifluoromethyl)-, methyl ester Synonym
- Propionic acid, 2,3,3,3-tetrafluoro-2-(trifluoromethyl)-, methyl ester Synonym
- Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate Synonym
- Methyl perfluoroisobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.06 g/mol | CAS Common Chemistry |
| 228.06299999999996 g/mol | RDKit | |
| 228.063 g/mol | RDKit | |
| Boiling Point | 57-58 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGMUKBZUGMXXEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9923 | RDKit |
| Molar Refractivity | 27.964999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 228.002126876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 228.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F7O2.
