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| CAS No.: | 147540-88-3 |
|---|---|
| Name: | N-FLUORO-4-METHYLPYRIDINIUM-2-SULFONATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H6FNO3S |
| Molecular Weight: | 191.18 |
| Synonyms: | 1-Fluoro-4-methylpyridinium-2-sulfonate; |
| Melting Point: | 203-208 °C (dec.) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 69.46000 |
| LogP: | 1.00000 |
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Specification
The Pyridinium, 1-fluoro-4-methyl-2-sulfo-, inner salt, with the CAS registry number 147540-88-3, is also known as N-Fluoro-4-methylpyridinium-2-sulfonate. This chemical's molecular formula is C6H6FNO3S and molecular weight is 191.18. What's more, its systematic name is 1-Fluoro-4-methylpyridinium-2-sulfonate. In addition, physical properties about this chemical are: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 66.63 Å2.
Preparation of Pyridinium, 1-fluoro-4-methyl-2-sulfo-, inner salt: this chemical is prepared by 4-Methyl-pyridine-2-sulfonic acid. This reaction needs reagents Et3N and F2. Meanwhile, it needs solvent Acetonitrile. The reaction temperature is -20 °C. The yield is about 91 %.
Uses of Pyridinium, 1-fluoro-4-methyl-2-sulfo-, inner salt: it is used to produce other chemicals. For example, it is used to produce N-(trans-3'-Fluoro-2', 3', 4', 5'-tetrahydro-2'-furanyl)-4-methylpyridinium-2-sulfonate by heating. The reaction needs solvent CH2Cl2. The reaction time is 8 hours. The yield is about 59 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S([O-])(=O)c1[n+](F)ccc(c1)C
(2) InChI: InChI=1/C6H6FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4H,1H3
(3) InChIKey: CZLMNRIAOUVXNU-UHFFFAOYAC