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Benzoxazolium, 2-Chloro-3-Ethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 63212-53-3 | C9H9BClF4NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
63212-53-3
Molecular Formula:
C9H9BClF4NO
Molecular Mass:
269.43 g/mol
Names and Synonyms:
Benzoxazolium, 2-Chloro-3-Ethyl-, Tetrafluoroborate(1-) (1:1)
Benzoxazolium, 2-chloro-3-ethyl-, tetrafluoroborate(1-) (1:1)
Benzoxazolium, 2-chloro-3-ethyl-, tetrafluoroborate(1-)
Borate(1-), tetrafluoro-, 2-chloro-3-ethylbenzoxazolium
2-Chloro-3-ethylbenzoxazolium tetrafluoroborate
2-Chloro-3-ethyl-1,3-benzoxazol-3-ium; tetrafluoroboranuide
Identifiers:
SMILES:
CCn1c(Cl)[o+]c2ccccc21.F[B-](F)(F)F
InChI:
InChI=1S/C9H9ClNO.BF4/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
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 | 269.43 g/mol | CAS Common Chemistry |
| 269.434 g/mol | RDKit | |
| 269.040184868 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].ClC=1OC=2C=CC=CC2[N+]1CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClNO.BF4/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLQZANYFUYLJRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoxazolium, 2-chloro-3-ethyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 16.23 Ų | RDKit |
| LogP | 4.488700000000001 | RDKit |
| Molar Refractivity | 59.481 | RDKit |
