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2-Fluoro-1-Methylpyridinium P-Toluenesulfonate
CAS: 58086-67-2 | C13H14FNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58086-67-2
Molecular Formula:
C13H14FNO3S
Molecular Mass:
283.32 g/mol
Names and Synonyms:
2-Fluoro-1-Methylpyridinium P-Toluenesulfonate
Pyridinium, 2-fluoro-1-methyl-, 4-methylbenzenesulfonate (1:1)
Pyridinium, 2-fluoro-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
2-Fluoro-1-methylpyridinium tosylate
2-Fluoro-1-methylpyridinium p-toluenesulfonate
2-Fluoro-N-methylpyridinium tosylate
1-Methyl-2-fluoropyridinium tosylate
2-Fluoro-1-methylpyridinium toluene-4-sulfonate
Identifiers:
SMILES:
C[n+]1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1
InChI:
InChI=1S/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
Key Properties
Melting Point
130-134 °C
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 | 283.32 g/mol | CAS Common Chemistry |
| 283.324 g/mol | RDKit | |
| 283.06784252799997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=C(C=C1)C.FC=1C=CC=C[N+]1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQWDKLAIDBOLFE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 130-134 °C | CAS Common Chemistry |
| Name | 2-Fluoro-1-methylpyridinium p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.08 Ų | RDKit |
| LogP | 1.54932 | RDKit |
| Molar Refractivity | 66.71820000000004 | RDKit |
