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Molecule
Selectfluor
CAS: 140681-55-6 · C7H14BClF5N2+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140681-55-6
- Molecular Formula
- C7H14BClF5N2+
- Molecular Mass
- 267.46 g/mol
Identifiers
CAS Registry Number
140681-55-6
SMILES
F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2
InChI Key
BGEKVFLWSAPVNT-UHFFFAOYSA-N
InChI
InChI=1S/C7H14ClFN2.BF4/c8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3,4)5/h1-7H2;/q+2;-1
Names and Synonyms
- Selectfluor Synonym
- 1,4-Diazoniabicyclo[2.2.2]octane, 1-(chloromethyl)-4-fluoro-, tetrafluoroborate(1-) (1:2) Synonym
- 1,4-Diazoniabicyclo[2.2.2]octane, 1-(chloromethyl)-4-fluoro-, bis[tetrafluoroborate(1-)] Synonym
- 1,4-Diazabicyclo[2.2.2]octane, 1,4-diazoniabicyclo[2.2.2]octane deriv. Synonym
- 1-Chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) Synonym
- Selectfluor Synonym
- 1-Chloromethyl-4-fluoro-1,4-diazobicyclo[2.2.2]octane bis(tetrafluoroborate) Synonym
- 1-(Chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane ditetrafluoroborate Synonym
- N-Fluoro-N′-chloromethyltriethylenediamine bis(tetrafluoroborate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.46 g/mol | CAS Common Chemistry |
| 267.45799999999997 g/mol | RDKit | |
| 267.458 g/mol | RDKit | |
| 267.453 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Selectfluor | CAS Common Chemistry |
| Canonical SMILES | F[N+]12CC[N+](CCl)(CC1)CC2.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C7H14ClFN2.BF4/c8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3,4)5/h1-7H2;/q+2;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGEKVFLWSAPVNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Selectfluor | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.028 | RDKit |
| Molar Refractivity | 51.73680000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 267.08532404809 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 267.46 g/mol. Edit any field — others recompute live.
