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Molecule
1-Ethyl-3-Methylimidazolium Bromide
CAS: 65039-08-9 · C6H11BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65039-08-9
- Molecular Formula
- C6H11BrN2
- Molecular Mass
- 191.07 g/mol
Identifiers
CAS Registry Number
65039-08-9
SMILES
CCn1cc[n+](C)c1.[Br-]
InChI Key
GWQYPLXGJIXMMV-UHFFFAOYSA-M
InChI
InChI=1S/C6H11N2.BrH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Ethyl-3-Methylimidazolium Bromide Synonym
- 1H-Imidazolium, 3-ethyl-1-methyl-, bromide (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, bromide Synonym
- 1-Ethyl-3-methylimidazolium bromide Synonym
- 1-Methyl-3-ethylimidazolium bromide Synonym
- 1-Ethyl-3-methyl-1H-imidazolium bromide Synonym
- 3-Ethyl-1-methyl-3H-imidazol-1-ium bromide Synonym
- 3-Ethyl-1-methylimidazolium bromide Synonym
- 1-Ethyl-3-methylmidazolium bromide Synonym
- [C2Mim+][Br-] Synonym
- 1-Ethyl-3-methyl-1H-imidazol-3-ium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.07 g/mol | CAS Common Chemistry |
| 191.072 g/mol | RDKit | |
| 192.08 g/mol | chempirical lib | |
| Canonical SMILES | [Br-].C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.BrH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWQYPLXGJIXMMV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 76.9 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -2.663499999999998 | RDKit |
| -2.6635 | RDKit | |
| Molar Refractivity | 31.281999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.010560452 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 |
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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.
External Resources
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MW = 191.07 g/mol. Edit any field — others recompute live.
