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Molecule
2-Bromo-1-Ethylpyridinium Tetrafluoroborate
CAS: 878-23-9 · C7H9BBrF4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 878-23-9
- Molecular Formula
- C7H9BBrF4N
- Molecular Mass
- 273.86 g/mol
Identifiers
CAS Registry Number
878-23-9
SMILES
CC[n+]1ccccc1Br.F[B-](F)(F)F
InChI Key
YJDXVQLBIAJTHP-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BrN.BF4/c1-2-9-6-4-3-5-7(9)8;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
Names and Synonyms
- 2-Bromo-1-Ethylpyridinium Tetrafluoroborate Systematic Name
- Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate(1-) (1:1) Synonym
- Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate Synonym
- Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate(1-) Synonym
- 2-Bromo-1-ethylpyridinium tetrafluoroborate Synonym
- Borate(1-), tetrafluoro-, 2-bromo-1-ethylpyridinium Synonym
- BEP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.86 g/mol | CAS Common Chemistry |
| 273.864 g/mol | RDKit | |
| 273.862 g/mol | chempirical lib | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].BrC=1C=CC=C[N+]1CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BrN.BF4/c1-2-9-6-4-3-5-7(9)8;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJDXVQLBIAJTHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-ethylpyridinium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | 3.0565000000000015 | RDKit |
| 3.0565 | RDKit | |
| Molar Refractivity | 50.19700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 272.99475466800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 273.86 g/mol. Edit any field — others recompute live.
