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Borate(1-), Trifluoromethyl-, Potassium, (T-4)-
CAS: 13862-28-7 | CH3BF3K
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13862-28-7
Molecular Formula:
CH3BF3K
Molecular Weight:
121.93900000000001 g/mol
Names and Synonyms:
Borate(1-), Trifluoromethyl-, Potassium, (T-4)-
Borate(1-), trifluoromethyl-, potassium, (T-4)-
Borate(1-), trifluoromethyl-, potassium
Potassium trifluoromethylborate
Potassium methyltrifluoroborate
Identifiers:
SMILES:
C[B-](F)(F)F.[K+]
InChI:
InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.94 g/mol | Legacy Database |
| cas-canonical-smile | [K+].[F-][B+3]([F-])([F-])[CH3-] None | Legacy Database |
| cas-inchi | InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/q-1;+1 None | Legacy Database |
| cas-inchi-key | InChIKey=XMQFVHVGFQJMFF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 282 °C None | Legacy Database |
| cas-name | Borate(1-), trifluoromethyl-, potassium, (T-4)- None | Legacy Database |
| LogP | -1.5324 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.93900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.991696836 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.942000000000002 | RDKit |
