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Molecule
Borate(1-), Trifluoro[Rel-(1R,2R)-2-Methylcyclohexyl]-, Potassium (1:1), (T-4)-
CAS: 1041642-14-1 · C7H13BF3K
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1041642-14-1
- Molecular Formula
- C7H13BF3K
- Molecular Mass
- 204.08 g/mol
Identifiers
CAS Registry Number
1041642-14-1
SMILES
C[C@H]1CCCCC1[B-](F)(F)F.[K+]
InChI Key
RAVXMQPYEBSTJX-HQFIOVGONA-N
InChI
InChI=1/C7H13BF3.K/c1-6-4-2-3-5-7(6)8(9,10)11;/h6-7H,2-5H2,1H3;/q-1;+1/t6-;/s2
Names and Synonyms
- Borate(1-), Trifluoro[Rel-(1R,2R)-2-Methylcyclohexyl]-, Potassium (1:1), (T-4)- Systematic Name
- Borate(1-), trifluoro[rel-(1R,2R)-2-methylcyclohexyl]-, potassium (1:1), (T-4)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.08 g/mol | CAS Common Chemistry |
| 204.08499999999998 g/mol | RDKit | |
| 204.085 g/mol | RDKit | |
| 206.099 g/mol | chempirical lib | |
| Canonical SMILES | [K+].[F-][B+3]([F-])([F-])[CH-]1CCCCC1C | CAS Common Chemistry |
| InChI | InChI=1/C7H13BF3.K/c1-6-4-2-3-5-7(6)8(9,10)11;/h6-7H,2-5H2,1H3;/q-1;+1/t6-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=RAVXMQPYEBSTJX-HQFIOVGONA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | Borate(1-), trifluoro[rel-(1R,2R)-2-methylcyclohexyl]-, potassium (1:1), (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.41810000000000014 | RDKit |
| 0.4181 | RDKit | |
| Molar Refractivity | 40.460000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 204.069947156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 204.08 g/mol. Edit any field — others recompute live.
