Back to Search
1,2-Benzisoxazolium, 2-Ethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 4611-62-5 | C9H10BF4NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4611-62-5
Molecular Formula:
C9H10BF4NO
Molecular Mass:
234.99 g/mol
Names and Synonyms:
1,2-Benzisoxazolium, 2-Ethyl-, Tetrafluoroborate(1-) (1:1)
1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-) (1:1)
1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-)
2-Ethyl-1,2-benzisoxazolium tetrafluoroborate
Borate(1-), tetrafluoro-, 2-ethyl-1,2-benzisoxazolium
NSC 308785
2-Ethyl-1,2-benzoxazol-2-ium; tetrafluoroboranuide
Identifiers:
SMILES:
CC[n+]1cc2ccccc2o1.F[B-](F)(F)F
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
Key Properties
Melting Point
109.5-110.2 °C
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 | 234.99 g/mol | CAS Common Chemistry |
| 234.98899999999995 g/mol | RDKit | |
| 235.07915721999998 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 |
| Molar Refractivity | 52.26900000000001 | RDKit |
