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Molecule
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
Identifiers
CAS Registry Number
773-01-3
SMILES
Cc1cc(C)[o+]c(C)c1.F[B-](F)(F)F
InChI Key
PYOPRIFMELCENN-UHFFFAOYSA-N
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
Names and Synonyms
- Pyrylium, 2,4,6-Trimethyl-, Tetrafluoroborate(1-) (1:1) Synonym
- Pyrylium, 2,4,6-trimethyl-, tetrafluoroborate(1-) (1:1) Synonym
- Pyrylium, 2,4,6-trimethyl-, tetrafluoroborate(1-) Synonym
- 2,4,6-Trimethylpyrylium fluoborate Synonym
- Borate(1-), tetrafluoro-, 2,4,6-trimethylpyrylium Synonym
- 2,4,6-Trimethylpyrylium fluoroborate Synonym
- 2,4,6-Trimethylpyrylium tetrafluoroborate Synonym
- 2,4,6-Trimetylpyrylium tetrafluoroborate Synonym
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 | |
| 209.979 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 |
| 3.786 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 47.512000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 209.977 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 209.98 g/mol. Edit any field — others recompute live.
