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Molecule
Trimethyloxonium Tetrafluoroborate
CAS: 420-37-1 · C3H9BF4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 420-37-1
- Molecular Formula
- C3H9BF4O
- Molecular Mass
- 147.91 g/mol
Identifiers
CAS Registry Number
420-37-1
SMILES
C[O+](C)C.F[B-](F)(F)F
InChI Key
CZVZBKHWOFJNCR-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-1
Names and Synonyms
- Trimethyloxonium Tetrafluoroborate Common Name
- Oxonium, trimethyl-, tetrafluoroborate(1-) (1:1) Synonym
- Oxonium, trimethyl-, tetrafluoroborate(1-) Synonym
- Trimethyloxonium tetrafluoroborate Synonym
- Trimethyloxonium fluoborate Synonym
- Borate(1-), tetrafluoro-, trimethyloxonium Synonym
- Trimethyloxonium fluoroborate Synonym
- Trimethyloxonium tetrafluoroborate(1-) Synonym
- NSC 528455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.91 g/mol | CAS Common Chemistry |
| 147.908 g/mol | RDKit | |
| 148.068258188 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethyloxonium_tetrafluoroborate | CAS Common Chemistry |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].[O+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9O.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZVZBKHWOFJNCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5 °C (decomp) | CAS Common Chemistry |
| Name | Trimethyloxonium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 2.700000000000001 Ų | RDKit |
| 2.7 Ų | RDKit | |
| LogP | 1.7281000000000002 | RDKit |
| 1.7281 | RDKit | |
| Molar Refractivity | 29.042999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.906 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 147.91 g/mol. Edit any field — others recompute live.
