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Molecule
1H-Imidazolium, 2-Chloro-4,5-Dihydro-1,3-Dimethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 153433-26-2 · C5H10BClF4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153433-26-2
- Molecular Formula
- C5H10BClF4N2
- Molecular Mass
- 220.41 g/mol
Identifiers
CAS Registry Number
153433-26-2
SMILES
CN1CCN(C)C1=[Cl+].F[B-](F)(F)F
InChI Key
UPLXKEIRISBKRM-UHFFFAOYSA-N
InChI
InChI=1S/C5H10ClN2.BF4/c1-7-3-4-8(2)5(7)6;2-1(3,4)5/h3-4H2,1-2H3;/q+1;-1
Names and Synonyms
- 1H-Imidazolium, 2-Chloro-4,5-Dihydro-1,3-Dimethyl-, Tetrafluoroborate(1-) (1:1) Systematic Name
- 1H-Imidazolium, 2-chloro-4,5-dihydro-1,3-dimethyl-, tetrafluoroborate(1-) (1:1) Synonym
- 1H-Imidazolium, 2-chloro-4,5-dihydro-1,3-dimethyl-, tetrafluoroborate(1-) Synonym
- 2-Chloro-1,3-dimethylimidazolidium tetrafluoroborate Synonym
- 2-Chloro-1,3-dimethyl-4,5-dihydroimidazolium tetrafluoroborate Synonym
- 2-Chloro-1,3-dimethylimidazolidinium tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.41 g/mol | CAS Common Chemistry |
| 220.40599999999995 g/mol | RDKit | |
| 220.406 g/mol | RDKit | |
| 220.401 g/mol | chempirical lib | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].ClC=1N(C)CC[N+]1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10ClN2.BF4/c1-7-3-4-8(2)5(7)6;2-1(3,4)5/h3-4H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UPLXKEIRISBKRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-150 °C | CAS Common Chemistry |
| Name | 1H-Imidazolium, 2-chloro-4,5-dihydro-1,3-dimethyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 0.8003000000000002 | RDKit |
| 0.8003 | RDKit | |
| Molar Refractivity | 40.45300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 220.05616927999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 220.41 g/mol. Edit any field — others recompute live.
