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1-Ethyl-2,3-Dimethylimidazolium Bromide
CAS: 98892-76-3 | C7H13BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98892-76-3
Molecular Formula:
C7H13BrN2
Molecular Mass:
205.10 g/mol
Names and Synonyms:
1-Ethyl-2,3-Dimethylimidazolium Bromide
1H-Imidazolium, 3-ethyl-1,2-dimethyl-, bromide (1:1)
1H-Imidazolium, 1-ethyl-2,3-dimethyl-, bromide
1-Ethyl-2,3-dimethylimidazolium bromide
1,2-Dimethyl-3-ethylimidazolium bromide
Identifiers:
SMILES:
CCn1cc[n+](C)c1C.[Br-]
InChI:
InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
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 | 205.10 g/mol | CAS Common Chemistry |
| 205.099 g/mol | RDKit | |
| 204.026210516 g/mol | RDKit | |
| Canonical SMILES | [Br-].C1=C[N+](=C(N1C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GITMVCYKHULLDM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Ethyl-2,3-dimethylimidazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | -2.3550799999999974 | RDKit |
| Molar Refractivity | 36.01899999999999 | RDKit |
