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Molecule
Pyridinium, 2,6-Dichloro-1-Fluoro-, Tetrafluoroborate(1-) (1:1)
CAS: 140623-89-8 · C5H3BCl2F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 140623-89-8
- Molecular Formula
- C5H3BCl2F5N
- Molecular Mass
- 253.79 g/mol
Identifiers
CAS Registry Number
140623-89-8
SMILES
F[B-](F)(F)F.Fn1c(Cl)cccc1=[Cl+]
InChI Key
JVYBYXWHPIEUOT-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Cl2FN.BF4/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)5/h1-3H;/q+1;-1
Names and Synonyms
- Pyridinium, 2,6-Dichloro-1-Fluoro-, Tetrafluoroborate(1-) (1:1) Synonym
- Pyridinium, 2,6-dichloro-1-fluoro-, tetrafluoroborate(1-) (1:1) Synonym
- Pyridinium, 2,6-dichloro-1-fluoro-, tetrafluoroborate(1-) Synonym
- FP-B 800 Synonym
- N-Fluoro-2,6-dichloropyridinium tetrafluoroborate Synonym
- 2,6-Dichloro-1-fluoropyridinium tetrafluoroborate(1-) Synonym
- 2,6-Dichloro-1-fluoropyridinium tetrafluoroborate Synonym
- 1-Fluoro-2,6-dichloropyridinium tetrafluoroborate Synonym
- 2,6-Dichloro-1-fluoropyridin-1-ium; tetrafluoroboranuide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.79 g/mol | CAS Common Chemistry |
| 253.79400000000004 g/mol | RDKit | |
| 253.794 g/mol | RDKit | |
| 253.786 g/mol | chempirical lib | |
| Canonical SMILES | F[N+]=1C(Cl)=CC=CC1Cl.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Cl2FN.BF4/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)5/h1-3H;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JVYBYXWHPIEUOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridinium, 2,6-dichloro-1-fluoro-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 3.255390000000001 | RDKit |
| 3.2554 | RDKit | |
| Molar Refractivity | 39.37700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.96557595599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 253.79 g/mol. Edit any field — others recompute live.
