Methyl trifluoromethanesulfonate CAS#: 333-27-7; ChemWhat Code: 68145
Identification
| Product Name | Methyl trifluoromethanesulfonate |
| IUPAC Name | pyridin-3-amine |
| Molecular Structure |  |
| CAS Registry Number | 333-27-7 |
| EINECS Number | 206-371-7 |
| MDL Number | MFCD00000409 |
| Beilstein Registry Number | No data available |
| Synonyms | methyl trifluoromethanesulfonatetrifluoromethanesulfonic acid methyl esterMethyl triflateMeOTfTfOMemethyl trifluoromethansulfonatemethyl trifluoromethanesulphonate |
| Molecular Formula | C2H3F3O3S |
| Molecular Weight | 164.104 |
| InChI | InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3 |
| InChI Key | OIRDBPQYVWXNSJ-UHFFFAOYSA-N |
| Canonical SMILES | COS(=O)(=O)C(F)(F)F |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN117384089 | Probe capable of being used for reversible chemical modification of protein cysteine residues and preparation method of probe | 2024 |
| CN117304097 | Heteroaryl pyridine iodonium salt compound as well as preparation method and application thereof as antibacterial agent | 2023 |
Physical Data
| Appearance | Colorless liquid |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 88 ºC |
| Refractive index | 1.5560 (estimate) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 98 – 99 | |
| 92 – 100 | 760 |
| 100 – 102 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.326 | 589 | 20 |
| 1.3238 | 589 | 25 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | 19F | [(2)H6]acetone | |
| Chemical shifts, Spectrum | 33S | [(2)H6]acetone | ||
| Chemical shifts, Spectrum | 13C | 19F, 1H | [(2)H6]acetone | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands, Spectrum | neat liquid | |
| ATR (attenuated total reflectance), Bands, Spectrum | neat (no solvent, gas phase) | |
| Bands | potassium bromide | Valenzschwingugnsbanden, dampffoermig. |
| gas | 1156 cm**-1 – 1435 cm**-1 | |
| neat (no solvent) | 1144 cm**-1 – 1412 cm**-1 |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| Description (Raman Spectroscopy) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| In dichloromethane | 82% |
| With 2,6-di-tert-butyl-pyridine In dichloromethane at 20℃; for 3h; | 79% |
| With 2,6-di-tert-butyl-pyridine In dichloromethane at 20℃; for 3h; | 79% |
| With 2,6-di-tert-butyl-4-methylpyridine In dichloromethane at 25℃; Schlenk technique; | 91% |
| With 2,6-di-tert-butyl-4-methylpyridine In dichloromethane at 20℃; | 90% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (96.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 164.105 |
| logP | 0.133 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 51.75 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Carcinogenic |
| Store under inert gas |
| flammable |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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