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Ethyl 1,1,1-Trifluoromethanesulfonate
CAS: 425-75-2 | C3H5F3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
425-75-2
Molecular Formula:
C3H5F3O3S
Molecular Mass:
178.13 g/mol
Names and Synonyms:
Ethyl 1,1,1-Trifluoromethanesulfonate
Methanesulfonic acid, 1,1,1-trifluoro-, ethyl ester
Methanesulfonic acid, trifluoro-, ethyl ester
Ethyl 1,1,1-trifluoromethanesulfonate
Ethyl trifluoromethanesulfonate
Ethyl triflate
Ethyl trifluoromethylsulfonate
Trifluoromethanesulfonic acid ethyl ester
Identifiers:
SMILES:
CCOS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3
Key Properties
Boiling Point
115 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.13 g/mol | CAS Common Chemistry |
| 178.13099999999997 g/mol | RDKit | |
| 177.99114968 g/mol | RDKit | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UVECLJDRPFNRRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1,1,1-trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.8725000000000002 | RDKit |
| Molar Refractivity | 26.600799999999992 | RDKit |
