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Trimethyloxonium Tetrafluoroborate
CAS: 420-37-1 | C3H9BF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
420-37-1
Molecular Formula:
C3H9BF4O
Molecular Weight:
147.908 g/mol
Names and Synonyms:
Trimethyloxonium Tetrafluoroborate
NSC 528455
Trimethyloxonium tetrafluoroborate(1-)
Trimethyloxonium fluoroborate
Borate(1-), tetrafluoro-, trimethyloxonium
Trimethyloxonium fluoborate
Trimethyloxonium tetrafluoroborate
Oxonium, trimethyl-, tetrafluoroborate(1-)
Oxonium, trimethyl-, tetrafluoroborate(1-) (1:1)
Identifiers:
SMILES:
C[O+](C)C.F[B-](F)(F)F
InChI:
InChI=1S/C3H9O.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-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 | 147.908 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.068258188 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 2.700000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7281000000000002 | RDKit |
| molecular_mass | 147.91 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethyloxonium_tetrafluoroborate None | Legacy Database |
| cas-canonical-smile | [F-][B+3]([F-])([F-])[F-].[O+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H9O.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-1 None | Legacy Database |
| cas-inchi-key | InChIKey=CZVZBKHWOFJNCR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124.5 °C (decomp) None | Legacy Database |
| cas-name | Trimethyloxonium tetrafluoroborate None | Legacy Database |
| wikipedia-name | Trimethyloxonium tetrafluoroborate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.042999999999992 | RDKit |
