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Ethanol, 2,2,2-Trifluoro-, 1-Methanesulfonate
CAS: 25236-64-0 | C3H5F3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25236-64-0
Molecular Formula:
C3H5F3O3S
Molecular Mass:
178.13 g/mol
Names and Synonyms:
Ethanol, 2,2,2-Trifluoro-, 1-Methanesulfonate
Ethanol, 2,2,2-trifluoro-, 1-methanesulfonate
Ethanol, 2,2,2-trifluoro-, methanesulfonate
2,2,2-Trifluoroethyl methanesulfonate
2,2,2-Trifluoroethyl methylsulfonate
2,2,2-Trifluoroethyl mesylate
Methanesulfonic acid 2,2,2-trifluoroethyl ester
Identifiers:
SMILES:
CS(=O)(=O)OCC(F)(F)F
InChI:
InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3
Key Properties
Boiling Point
54-55 °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 | 54-55 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICECLJDLAVVEOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2,2,2-trifluoro-, 1-methanesulfonate | 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 | 0.5249 | RDKit |
| Molar Refractivity | 26.850799999999992 | RDKit |
