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Molecule
1-Butyl-3-Methylimidazolium Trifluoromethanesulfonate
CAS: 174899-66-2 · C9H15F3N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174899-66-2
- Molecular Formula
- C9H15F3N2O3S
- Molecular Mass
- 288.29 g/mol
Identifiers
CAS Registry Number
174899-66-2
SMILES
CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChI Key
FRZPYEHDSAQGAS-UHFFFAOYSA-M
InChI
InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Trifluoromethanesulfonate Synonym
- 1H-Imidazolium, 3-butyl-1-methyl-, 1,1,1-trifluoromethanesulfonate (1:1) Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- 1-Butyl-3-methylimidazolium trifluoromethanesulfonate Synonym
- 1-Butyl-3-methylimidazolium triflate Synonym
- 1-n-Butyl-3-methylimidazolium triflate Synonym
- 1-Butyl-3-methyl-1H-imidazolium salt with trifluoromethanesulfonic acid (1:1) Synonym
- 1-Butyl-3-methyl-1H-imidazolium trifluoromethanesulfonate Synonym
- 3-Butyl-1-methylimidazolium triflate Synonym
- Bmim triflate Synonym
- B 2337 Synonym
- 1-Methyl-3-butylimidazolium trifluoromethylsulfonate Synonym
- 1-Methyl-3-butylimidazolium trifluoromethanesulfonate Synonym
- [MIM][OTf] Synonym
- Butylmethylimidazolium trifluoromethanesulfonate Synonym
- 1-Butyl-3-methylimidazolium trifluoromethanesulfonate(1-) Synonym
- 1-Butyl-3-methylimidazolium trifluoromethansulfonate Synonym
- 1-Butyl-3-methylimidazolium trifluoromethanesufonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.29 g/mol | CAS Common Chemistry |
| 288.29099999999994 g/mol | RDKit | |
| 288.291 g/mol | RDKit | |
| 289.292 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3013 g/cm3; Press: 800 Torr @ 22.5-22.7 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRZPYEHDSAQGAS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 16.4 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.01 Ų | RDKit |
| LogP | 1.1641000000000001 | RDKit |
| 1.1641 | RDKit | |
| Molar Refractivity | 56.26820000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 288.075548 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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| 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.
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MW = 288.29 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
