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Molecule
1,2-Benzisoxazolium, 2-Ethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 4611-62-5 · C9H10BF4NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4611-62-5
- Molecular Formula
- C9H10BF4NO
- Molecular Mass
- 234.99 g/mol
Identifiers
CAS Registry Number
4611-62-5
SMILES
CC[n+]1cc2ccccc2o1.F[B-](F)(F)F
InChI Key
OQZKECHXPFSOMI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1
Names and Synonyms
- 1,2-Benzisoxazolium, 2-Ethyl-, Tetrafluoroborate(1-) (1:1) Systematic Name
- 1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-) (1:1) Synonym
- 1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-) Synonym
- 2-Ethyl-1,2-benzisoxazolium tetrafluoroborate Synonym
- Borate(1-), tetrafluoro-, 2-ethyl-1,2-benzisoxazolium Synonym
- NSC 308785 Synonym
- 2-Ethyl-1,2-benzoxazol-2-ium; tetrafluoroboranuide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.99 g/mol | CAS Common Chemistry |
| 234.98899999999995 g/mol | RDKit | |
| 235.07915721999998 g/mol | RDKit | |
| 234.989 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].O1C=2C=CC=CC2C=[N+]1CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OQZKECHXPFSOMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.5-110.2 °C | CAS Common Chemistry |
| Name | 1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.02 Ų | RDKit |
| LogP | 3.0402000000000013 | RDKit |
| 3.0402 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 52.26900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 234.987 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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20
0 ppm
| 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 = 234.99 g/mol. Edit any field — others recompute live.
