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Pyrylium, 2,4,6-Trimethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 773-01-3 | C8H11BF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
773-01-3
Molecular Formula:
C8H11BF4O
Molecular Mass:
209.98 g/mol
Names and Synonyms:
Pyrylium, 2,4,6-Trimethyl-, Tetrafluoroborate(1-) (1:1)
Pyrylium, 2,4,6-trimethyl-, tetrafluoroborate(1-) (1:1)
Pyrylium, 2,4,6-trimethyl-, tetrafluoroborate(1-)
2,4,6-Trimethylpyrylium fluoborate
Borate(1-), tetrafluoro-, 2,4,6-trimethylpyrylium
2,4,6-Trimethylpyrylium fluoroborate
2,4,6-Trimethylpyrylium tetrafluoroborate
2,4,6-Trimetylpyrylium tetrafluoroborate
Identifiers:
SMILES:
Cc1cc(C)[o+]c(C)c1.F[B-](F)(F)F
InChI:
InChI=1S/C8H11O.BF4/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1
Key Properties
Melting Point
223 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.98 g/mol | CAS Common Chemistry |
| 209.97899999999996 g/mol | RDKit | |
| 210.083908252 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].[O+]=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11O.BF4/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYOPRIFMELCENN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C (decomp) | CAS Common Chemistry |
| Name | Pyrylium, 2,4,6-trimethyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 11.3 Ų | RDKit |
| LogP | 3.785960000000002 | RDKit |
| Molar Refractivity | 47.512000000000015 | RDKit |
