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Molecule
Borate(1-), Trifluoromethyl-, Potassium, (T-4)-
CAS: 13862-28-7 · CH3BF3K
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13862-28-7
- Molecular Formula
- CH3BF3K
- Molecular Mass
- 121.94 g/mol
Identifiers
CAS Registry Number
13862-28-7
SMILES
C[B-](F)(F)F.[K+]
InChI Key
XMQFVHVGFQJMFF-UHFFFAOYSA-N
InChI
InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/q-1;+1
Names and Synonyms
- Borate(1-), Trifluoromethyl-, Potassium, (T-4)- Synonym
- Borate(1-), trifluoromethyl-, potassium, (T-4)- Synonym
- Borate(1-), trifluoromethyl-, potassium Synonym
- Potassium trifluoromethylborate Synonym
- Potassium methyltrifluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.94 g/mol | CAS Common Chemistry |
| 121.93900000000001 g/mol | RDKit | |
| 121.991696836 g/mol | RDKit | |
| 123.953 g/mol | chempirical lib | |
| Canonical SMILES | [K+].[F-][B+3]([F-])([F-])[CH3-] | CAS Common Chemistry |
| InChI | InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMQFVHVGFQJMFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282 °C | CAS Common Chemistry |
| Name | Borate(1-), trifluoromethyl-, potassium, (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.5324 | RDKit |
| Molar Refractivity | 14.942000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.939 g/mol | RDKit |
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
160
140
120
100
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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.
External Resources
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MW = 121.94 g/mol. Edit any field — others recompute live.
