Ethyl trifluoromethylsulfonate
Trifluoromethanesulfonic acid ethyl ester
CAS: 425-75-2
Molecular Formula: C3H5F3O3S
Ethyl trifluoromethylsulfonate - Names and Identifiers
| Name | Trifluoromethanesulfonic acid ethyl ester |
| Synonyms | ETHYL TRIFLATE Ethyltrifluormethansulfonat Ethyl trifluoromethanesulfote Ethyl trifluoromethylsulfonate Ethyl trifluoroMethanesulfonat ETHYL TRIFLUOROMETHANESULFONATE ethyl trifluoromethanesulfonate Ethyl trifluoromethanesulphonate Trifluoromethanesulfonic acid ethyl ester Ethyl TriflateTrifluoromethanesulfonic Acid Ethyl Ester Ethyl triflate~Trifluoromethanesulphonic acid ethyl ester |
| CAS | 425-75-2 |
| EINECS | 207-037-3 |
| InChI | InChI=1/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3 |
| InChIKey | UVECLJDRPFNRRQ-UHFFFAOYSA-N |
Ethyl trifluoromethylsulfonate - Physico-chemical Properties
| Molecular Formula | C3H5F3O3S |
| Molar Mass | 178.13 |
| Density | 1.374 g/mL at 25 °C (lit.) |
| Boling Point | 115 °C (lit.) |
| Flash Point | 96°F |
| Water Solubility | Hydrolyzes in water. |
| Solubility | Chloroform, Methanol (Slightly) |
| Vapor Presure | 23mmHg at 25°C |
| Appearance | Oil |
| Specific Gravity | 1.374 |
| Color | Colourless |
| BRN | 1770746 |
| Storage Condition | Inert atmosphere,Room Temperature |
| Stability | Volatile |
| Sensitive | Hygroscopic |
| Refractive Index | n20/D 1.336(lit.) |
Ethyl trifluoromethylsulfonate - Risk and Safety
| Risk Codes | R10 - Flammable R34 - Causes burns |
| Safety Description | S16 - Keep away from sources of ignition. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) |
| UN IDs | UN 2920 8/PG 2 |
| WGK Germany | 2 |
| FLUKA BRAND F CODES | 3 |
| TSCA | Yes |
| HS Code | 29049090 |
| Hazard Note | Highly Toxic |
| Hazard Class | 8 |
| Packing Group | II |
Ethyl trifluoromethylsulfonate - Reference Information
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Overview | Ethyl trifluoromethanesulfonate is a derivative of trifluoromethanesulfonic acid, which belongs to trifluoromethanesulfonate compounds and is a sulfonic acid Genotoxic impurity. Triflate is also a very useful reagent in organic synthesis, often used as an alkylation reagent. Due to the strong electron-withdrawing ability of trifluoromethanesulfonyl, the reactivity is much higher than that of conventional alkylating reagents, such as chlorides or alkyl sulfonates. |
| preparation | under ice bath, triethyl orthoformate (4.44g,30mmol) was slowly added into trifluoromethanesulfonate anhydride (8.47g,30mmol), transferred to 25 ℃ for reaction, nuclear magnetic monitoring for 15 minutes, after reaction, 10.15g of colorless liquid of ethyl trifluoromethanesulfonate was obtained by decompression distillation with a yield of 94%. |
| determination | a method for determining the content of ethyl trifluoromethanesulfonate in a drug includes the following steps: S1, taking ethyl trifluoromethanesulfonate reference substance, using dichloromethane as solvent, preparing ethyl trifluoromethanesulfonate reference substance solution with appropriate concentration as reference substance solution; Taking raw materials, using dichloromethane as solvent, preparing test substance solution; s2. Prepare two ethyl trifluoromethanesulfonate reference substance solutions in parallel, and obtain the peak area of ethyl trifluoromethanesulfonate in the reference substance solution respectively by GC-MS method. S3. Take the test solution and detect it by GC-MS method to obtain the peak area of the test solution, and calculate the content of ethyl trifluoromethanesulfonate in the test solution by external standard method. The chromatographic conditions of the GC-MS method are as follows: capillary column (DB-624UI,30m × 0.32mm × 1.8 μm) with 6% cyanopropyl phenyl and 94% dimethylpolysiloxane as stationary phases, and the inlet temperature is 150 ℃; Heating procedure: keep at 50 ℃ for 6 minutes, raise the temperature to 230 ℃ at 30 ℃ per minute, and run at 250 ℃ for 3 minutes. The carrier gas is helium with a flow rate of 1.5 mL/min; the injection volume is 1 μL; the split ratio is 20:1; the detector is a mass spectrometer detector, the SIM mode is selected, and the ethyl trifluoromethanesulfonate selective ions are 69, 99 and 109. |
Last Update：2024-04-10 22:29:15
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