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Molecule
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 Mass
- 128.05 g/mol
Identifiers
CAS Registry Number
431-47-0
SMILES
COC(=O)C(F)(F)F
InChI Key
VMVNZNXAVJHNDJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
Names and Synonyms
- Methyl Trifluoroacetate Synonym
- Acetic acid, 2,2,2-trifluoro-, methyl ester Synonym
- Acetic acid, trifluoro-, methyl ester Synonym
- Methyl trifluoroacetate Synonym
- Methyl perfluoroacetate Synonym
- Methyl 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.05 g/mol | CAS Common Chemistry |
| 128.049 g/mol | RDKit | |
| Boiling Point | 43.25 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMVNZNXAVJHNDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.7216999999999999 | RDKit |
| 0.7217 | RDKit | |
| Molar Refractivity | 18.070999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 128.008513996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 128.05 g/mol. Edit any field — others recompute live.
