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1-Butyl-3-Methylimidazolium Bromide
CAS: 85100-77-2 | C8H15BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85100-77-2
Molecular Formula:
C8H15BrN2
Molecular Mass:
219.13 g/mol
Names and Synonyms:
1-Butyl-3-Methylimidazolium Bromide
1-n-Butyl-3-methylimidazolium bromide
1H-Imidazolium, 3-butyl-1-methyl-, bromide (1:1)
1H-Imidazolium, 1-butyl-3-methyl-, bromide
3-Butyl-1-methylimidazolium bromide
1-Butyl-3-methylimidazolium bromide
1-Butyl-3-methyl-1H-imidazolium bromide
1-Methyl-3-butylimidazolium bromide
N-Butyl-N′-methylimidazolium bromide
[C4Mim]Br
[C4Mim+][Br-]
Identifiers:
SMILES:
CCCCn1cc[n+](C)c1.[Br-]
InChI:
InChI=1S/C8H15N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
69-70 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 219.13 g/mol | CAS Common Chemistry |
| 219.12599999999998 g/mol | RDKit | |
| 218.04186058 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.30 g/cm3 @ Temp: 25.1 °C | CAS Common Chemistry | |
| Canonical SMILES | [Br-].C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYCQOKLOSUBEJK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | -1.8832999999999969 | RDKit |
| Molar Refractivity | 40.51600000000001 | RDKit |
