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N-Fluoropyridinium Triflate
CAS: 107263-95-6 | C6H5F4NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107263-95-6
Molecular Formula:
C6H5F4NO3S
Molecular Mass:
247.17 g/mol
Names and Synonyms:
N-Fluoropyridinium Triflate
Pyridinium, 1-fluoro-, 1,1,1-trifluoromethanesulfonate (1:1)
Pyridinium, 1-fluoro-, salt with trifluoromethanesulfonic acid (1:1)
Methanesulfonic acid, trifluoro-, ion(1-), 1-fluoropyridinium
N-Fluoropyridinium triflate
1-Fluoropyridinium triflate
FP-T 500
N-Fluoropyridinium trifluoromethanesulfonate
Florinate FP-T 500
1-Fluoropyridinium salt with trifluoromethanesulfonic acid (1:1)
Identifiers:
SMILES:
F[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChI:
InChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
Key Properties
Melting Point
185-187 °C @ Solvent: Acetonitrile
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 | 247.17 g/mol | CAS Common Chemistry |
| 247.16899999999995 g/mol | RDKit | |
| 246.9926269 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Fluoropyridinium_triflate | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.F[N+]=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFZMMCYRTJBQQI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 185-187 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Pyridinium, 1-fluoro-, 1,1,1-trifluoromethanesulfonate (1:1) | CAS Common Chemistry |
| N-Fluoropyridinium triflate | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.08 Ų | RDKit |
| LogP | 0.7581000000000001 | RDKit |
| Molar Refractivity | 38.89520000000001 | RDKit |
