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Molecule
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
Identifiers
CAS Registry Number
85100-77-2
SMILES
CCCCn1cc[n+](C)c1.[Br-]
InChI Key
KYCQOKLOSUBEJK-UHFFFAOYSA-M
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
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Bromide Systematic Name
- 1-n-Butyl-3-methylimidazolium bromide Synonym
- 1H-Imidazolium, 3-butyl-1-methyl-, bromide (1:1) Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, bromide Synonym
- 3-Butyl-1-methylimidazolium bromide Synonym
- 1-Butyl-3-methylimidazolium bromide Synonym
- 1-Butyl-3-methyl-1H-imidazolium bromide Synonym
- 1-Methyl-3-butylimidazolium bromide Synonym
- N-Butyl-N′-methylimidazolium bromide Synonym
- [C4Mim]Br Synonym
- [C4Mim+][Br-] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.13 g/mol | CAS Common Chemistry |
| 219.12599999999998 g/mol | RDKit | |
| 219.126 g/mol | RDKit | |
| 220.134 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.30 g/cm3 @ 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 |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -1.8832999999999969 | RDKit |
| -1.8833 | RDKit | |
| Molar Refractivity | 40.51600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 218.04186058 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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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.
External Resources
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MW = 219.13 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
