TRIFLUOROMETHANESULFONAMIDE CAS#: 421-85-2; ChemWhat Code: 24344
Identification
| Product Name | TRIFLUOROMETHANESULFONAMIDE |
| IUPAC Name | trifluoromethanesulfonamide |
| Molecular Structure |  |
| CAS Registry Number | 421-85-2 |
| EINECS Number | No data available |
| MDL Number | MFCD00068714 |
| Beilstein Registry Number | No data available |
| Synonyms | Trifluoromethanesulfonamide, triflic amide, trifluoromethanesulfonamide |
| Molecular Formula | CH2F3NO2S |
| Molecular Weight | 149.092 |
| InChI | InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) |
| InChI Key | KAKQVSNHTBLJCH-UHFFFAOYSA-N |
| Canonical SMILES | C(F)(F)(F)S(=O)(=O)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112094313 | Amino-substituted triptolide derivative and preparation method and application thereof (by machine translation) | 2020 |
| JP2018/39759 | PERFLUOROALKYL SULFONAMIDE AND METHOD FOR PRODUCING THE SAME | 2018 |
| US2018/212275 | SULFONIMIDE SALTS FOR BATTERY APPLICATIONS | 2018 |
Physical Data
| Appearance | White crystalline |
| Solubility | Soluble in water. |
| Boiling Point | 164.6±45.0 °C(Predicted) |
| Melting Point, °C | Solvent (Melting Point) |
| 119 | |
| -25 | |
| 90 | |
| 117 – 118 | |
| 117 – 119 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 140 | 90 |
| Sublimation, °C | Pressure (Sublimation), Torr |
| 100 | 0.1 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | various solvent(s) | 0 – 23 | carbonic anhydrase isoenzyme I |
| Stability constant of the complex with … | various solvent(s) | 0 – 23 | carbonic anhydrase isoenzyme II |
| Stability constant of the complex with … | various solvent(s) | 0 – 23 | carbonic anhydrase isoenzyme IV |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | |
| Chemical shifts | 19F | dimethylsulfoxide-d6 | |
| Chemical shifts, Spectrum | 19F | ||
| Chemical shifts | 19F | chloroform-d1 | 376 |
| Chemical shifts | 19F | [(2)H6]acetone | |
| Spectrum | 19F | ||
| 19F | not given |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CCl4 | |
| Bands | CH2Cl2 | |
| Bands | m-xylene | |
| Bands | nujol | 1179 cm**-1 – 1351 cm**-1 |
| Bands | not given | 1190 cm**-1 – 3394 cm**-1 |
| Spectrum | CHCl3 | |
| Spectrum | 1,2-dichloro-ethane | |
| Spectrum | 1,1,2,2-tetrachloro-ethane | |
| Spectrum | polyethylene |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| spectrum |
| Description (Raman Spectroscopy) | Comment (Raman Spectroscopy) |
| Spectrum | neat (no solvent) |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: Trifluoromethanesulfonamide With phosphorus pentachloride In neat (no solvent) at 110℃; for 1h; Stage #2: under 112.511 Torr; for 1h; | 80% |
| With phosphorus pentachloride; sodium hydroxide In water at 110℃; under 225.023 Torr; for 2h; Inert atmosphere; | 61% |
| With phosphorus pentachloride; sodium hydroxide In water at 110℃; under 225.023 Torr; for 2h; Inert atmosphere; | 61% |
| With phosphorus pentachloride | |
| With phosphorus pentachloride In neat (no solvent) at 80 – 110℃; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (92.06%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.41%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, 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 availabe |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 149.094 |
| logP | 0.03 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 68.54 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| TRIFLUOROMETHANESULFONAMIDE CAS#: 421-85-2 is an organic intermediate. |
| TRIFLUOROMETHANESULFONAMIDE CAS#: 421-85-2 can be used to prepare LiTFSI. |
| TRIFLUOROMETHANESULFONAMIDE CAS#: 421-85-2 can be used to prepare LiTFSI. LiTFSI is an organic electrolyte additive for lithium batteries with excellent performance. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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