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Molecule
Benzoxazolium, 2-Chloro-3-Ethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 63212-53-3 · C9H9BClF4NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63212-53-3
- Molecular Formula
- C9H9BClF4NO
- Molecular Mass
- 269.43 g/mol
Identifiers
CAS Registry Number
63212-53-3
SMILES
CCn1c(Cl)[o+]c2ccccc21.F[B-](F)(F)F
InChI Key
MLQZANYFUYLJRK-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoxazolium, 2-Chloro-3-Ethyl-, Tetrafluoroborate(1-) (1:1) Systematic Name
- Benzoxazolium, 2-chloro-3-ethyl-, tetrafluoroborate(1-) (1:1) Synonym
- Benzoxazolium, 2-chloro-3-ethyl-, tetrafluoroborate(1-) Synonym
- Borate(1-), tetrafluoro-, 2-chloro-3-ethylbenzoxazolium Synonym
- 2-Chloro-3-ethylbenzoxazolium tetrafluoroborate Synonym
- 2-Chloro-3-ethyl-1,3-benzoxazol-3-ium; tetrafluoroboranuide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.43 g/mol | CAS Common Chemistry |
| 269.434 g/mol | RDKit | |
| 270.437 g/mol | chempirical lib | |
| 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 |
| 0 | 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 |
| 4.4887 | RDKit | |
| Molar Refractivity | 59.481 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 269.040184868 g/mol | RDKit |
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
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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.
External Resources
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MW = 269.43 g/mol. Edit any field — others recompute live.
