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Nitronium Tetrafluoroborate
CAS: 13826-86-3 | H2BF4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13826-86-3
Molecular Formula:
H2BF4NO2
Molecular Weight:
134.82500000000002 g/mol
Names and Synonyms:
Nitronium Tetrafluoroborate
Borate(1-), tetrafluoro-, nitryl (1:1)
Borate(1-), tetrafluoro-, nitryl
Nitryl tetrafluoroborate
Nitryl fluoborate
Nitryl tetrafluoroborate (NO2BF4)
Nitryl tetrafluoroborate(1-)
Nitronium tetrafluoroborate
Nitronium tetrafluoroborate(1-)
Nitronium fluoroborate (NO2BF4)
Identifiers:
SMILES:
F[B-](F)(F)F.ON=[OH+]
InChI:
InChI=1S/BF4.HNO2/c2-1(3,4)5;2-1-3/h;(H,2,3)/q-1;/p+1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.82500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.011471584 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.99 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2317 | RDKit |
| molecular_mass | 134.83 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitronium_tetrafluoroborate None | Legacy Database |
| cas-canonical-smile | O=N[O+].[F-][B+3]([F-])([F-])[F-] None | Legacy Database |
| cas-inchi | InChI=1S/BF4.HNO2/c2-1(3,4)5;2-1-3/h;(H,2,3)/q-1;/p+1 None | Legacy Database |
| cas-inchi-key | InChIKey=MSXLXAUEYQPTTG-UHFFFAOYSA-O None | Legacy Database |
| cas-name | Nitronium tetrafluoroborate None | Legacy Database |
| wikipedia-name | Nitronium tetrafluoroborate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.3363 | RDKit |
