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2-Bromo-1-Ethylpyridinium Tetrafluoroborate
CAS: 878-23-9 | C7H9BBrF4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
878-23-9
Molecular Formula:
C7H9BBrF4N
Molecular Mass:
273.86 g/mol
Names and Synonyms:
2-Bromo-1-Ethylpyridinium Tetrafluoroborate
Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate(1-) (1:1)
Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate
Pyridinium, 2-bromo-1-ethyl-, tetrafluoroborate(1-)
2-Bromo-1-ethylpyridinium tetrafluoroborate
Borate(1-), tetrafluoro-, 2-bromo-1-ethylpyridinium
BEP
Identifiers:
SMILES:
CC[n+]1ccccc1Br.F[B-](F)(F)F
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
Key Properties
Melting Point
102-104 °C
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 | 273.86 g/mol | CAS Common Chemistry |
| 273.864 g/mol | RDKit | |
| 272.99475466800004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.19700000000001 | RDKit |
