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| CAS No.: | 107263-95-6 |
|---|---|
| Name: | 1-Fluoropyridinium triflate |
| Article Data: | 6 |
| Molecular Structure: | |
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|
|
| Formula: | C6H5F4NO3S |
| Molecular Weight: | 247.17 |
| Synonyms: | Pyridinium,1-fluoro-,salt with trifluoromethanesulfonic acid (1:1);N-fluoropyridinium triflate;Florinate FP-T 500;1-Fluoropyridinium trifluoromethanesulfonate;N-Fluoropyridinium trifluoromethanesulfonate;N-Fluoropyridiniumtrifluoromethanesulphonate; |
| Density: | 1.5493 (estimate) |
| Melting Point: | 185-186 °C(lit.) |
| Boiling Point: | 162 °C at 760 mmHg |
| Flash Point: | 226oC ( 438.80 °F) |
| Solubility: | Reacts with water. |
| Appearance: | off-white solid |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 35 |
| Safety: | 26-36/37/39-45 |
| PSA: | 69.46000 |
| LogP: | 1.83890 |
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Specification
The 1-Fluoropyridinium triflate, with the CAS registry number 107263-95-6, is also known as N-Fluoropyridinium triflate. It belongs to the product categories of Electrophilic Fluorinating Reagents; Fluorinating Reagents; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Fluorination; Halogenation; Pyridinium Compounds; Synthetic Organic Chemistry. This chemical's molecular formula is C6H5F4NO3S and molecular weight is 247.17. What's more, its systematic name is 1-fluoropyridinium trifluoromethanesulfonate. Its storage temperature is 0 - 6°C. It is stable at common pressure and temperature, and it should be sealed and stored in cool and dry containers with dry nitrogen. What's more, it should be protected from strong oxides, air, moisture and water.
Physical properties of 1-Fluoropyridinium triflate are: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.87; (4)ACD/LogD (pH 7.4): -3.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 62.75 Å2; (13)Boiling Point: 162 °C at 760 mmHg; (14)Vapour Pressure: 1.14 mmHg at 25°C.
Preparation: this chemical can be prepared by pyridine, trifluoro-methanesulfonic acid at the temperature of -20 °C. This reaction will need reagent 10% F2-N2 and solvent acetonitrile with the reaction time of 3 hours. The yield is about 96%.
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Uses of 1-Fluoropyridinium triflate: it can be used to produce N-(3-fluoro-2,3,4,5-tetrahydro-2-furanyl)pyridinium triflate by heating. It will need reagent pyridine and solvent CH2Cl2 with the reaction time of 8 hours. The yield is about 73%.
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When you are using this chemical, please be cautious about it as the following:
It can cause severe burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=S([O-])(=O)C(F)(F)F.F[n+]1ccccc1
(2)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
(3)InChIKey: JFZMMCYRTJBQQI-UHFFFAOYSA-M