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Methyl Trifluoroacetate
CAS: 431-47-0 | C3H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-47-0
Molecular Formula:
C3H3F3O2
Molecular Weight:
128.049 g/mol
Names and Synonyms:
Methyl Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, methyl ester
Acetic acid, trifluoro-, methyl ester
Methyl trifluoroacetate
Methyl perfluoroacetate
Methyl 2,2,2-trifluoroacetate
Identifiers:
SMILES:
COC(=O)C(F)(F)F
InChI:
InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.05 g/mol | Legacy Database |
| cas-boiling-point | 43.25 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VMVNZNXAVJHNDJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl trifluoroacetate None | Legacy Database |
| LogP | 0.7216999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.049 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.008513996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.070999999999998 | RDKit |
