Back to Search
Molecule
Ethyl Trifluoroacetate
CAS: 383-63-1 · C4H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 383-63-1
- Molecular Formula
- C4H5F3O2
- Molecular Mass
- 142.08 g/mol
Identifiers
CAS Registry Number
383-63-1
SMILES
CCOC(=O)C(F)(F)F
InChI Key
STSCVKRWJPWALQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Names and Synonyms
- Ethyl Trifluoroacetate Synonym
- Acetic acid, 2,2,2-trifluoro-, ethyl ester Synonym
- Acetic acid, trifluoro-, ethyl ester Synonym
- Ethyl trifluoroacetate Synonym
- Ethyl perfluoroacetate Synonym
- Trifluoroacetic acid ethyl ester Synonym
- NSC 220215 Synonym
- Ethyl α,α,α-trifluoroacetate Synonym
- Ethyl 2,2,2-trifluoroacetate Synonym
- 7: PN: WO2007101224 PAGE: 36 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.08 g/mol | CAS Common Chemistry |
| 142.076 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1952 g/cm3 @ 16.7 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_trifluoroacetate | CAS Common Chemistry |
| Boiling Point | 61 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STSCVKRWJPWALQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.1118000000000001 | RDKit |
| 1.1118 | RDKit | |
| Molar Refractivity | 22.68799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 142.02416406 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
Convert
Quick conversion
MW = 142.08 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5F3O2.
