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Molecule
Borate(1-), Trifluoro-4-Pyridinyl-, Potassium (1:1), (T-4)-
CAS: 1111732-87-6 · C5H4BF3KN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1111732-87-6
- Molecular Formula
- C5H4BF3KN
- Molecular Mass
- 185.00 g/mol
Identifiers
CAS Registry Number
1111732-87-6
SMILES
F[B-](F)(F)c1ccncc1.[K+]
InChI Key
SLPOSOZRTRIRQS-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BF3N.K/c7-6(8,9)5-1-3-10-4-2-5;/h1-4H;/q-1;+1
Names and Synonyms
- Borate(1-), Trifluoro-4-Pyridinyl-, Potassium (1:1), (T-4)- Systematic Name
- Borate(1-), trifluoro-4-pyridinyl-, potassium (1:1), (T-4)- Synonym
- Potassium 4-pyridyltrifluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.00 g/mol | CAS Common Chemistry |
| 185.002595868 g/mol | RDKit | |
| 184.998 g/mol | RDKit | |
| 187.012 g/mol | chempirical lib | |
| Canonical SMILES | [K+].[F-][B+3]([F-])([F-])[C-]=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BF3N.K/c7-6(8,9)5-1-3-10-4-2-5;/h1-4H;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLPOSOZRTRIRQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >200 °C | CAS Common Chemistry |
| Name | Borate(1-), trifluoro-4-pyridinyl-, potassium (1:1), (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | -1.8599999999999999 | RDKit |
| -1.86 | RDKit | |
| Molar Refractivity | 32.949 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 185.00 g/mol. Edit any field — others recompute live.
