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Molecule
1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate
CAS: 145022-44-2 · C7H11F3N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145022-44-2
- Molecular Formula
- C7H11F3N2O3S
- Molecular Mass
- 260.24 g/mol
Identifiers
CAS Registry Number
145022-44-2
SMILES
CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChI Key
ZPTRYWVRCNOTAS-UHFFFAOYSA-M
InChI
InChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
Names and Synonyms
- 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Systematic Name
- 1H-Imidazolium, 3-ethyl-1-methyl-, 1,1,1-trifluoromethanesulfonate (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- 1-Ethyl-3-methylimidazolium triflate Synonym
- 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate Synonym
- 1-Ethyl-3-methylimidazolium trifluoromethylsulfonate(1-) Synonym
- 3-Ethyl-1-methylimidazolium triflate Synonym
- 1-Ethyl-3-methyl-1H-imidazolium trifluoromethanesulfonate Synonym
- 1-Methyl-3-ethylimidazolium trifluoromethylsulfonate Synonym
- 1-Methyl-3-ethylimidazolium trifluoromethanesulfonate Synonym
- 1-Ethyl-3-methylimidazolium trifluoromethylsulfonate Synonym
- 1-Ethyl-3-methylimidazolium triflouromethansulfonate Synonym
- 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate(1-) Synonym
- 1-Ethyl-3-methylimidazolinium triflate Synonym
- 1-Ethyl-3-methylimidazolium trifluoromethanesufonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.24 g/mol | CAS Common Chemistry |
| 260.23699999999997 g/mol | RDKit | |
| 260.237 g/mol | RDKit | |
| 261.238 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3572 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 388.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPTRYWVRCNOTAS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.01 Ų | RDKit |
| LogP | 0.3839 | RDKit |
| Molar Refractivity | 47.03420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 260.044247872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 260.24 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
