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| CAS No.: | 6226-25-1 |
|---|---|
| Name: | 2,2,2-Trifluoroethyl trifluoromethanesulfonate |
| Molecular Structure: | |
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| Formula: | C3H2F6O3S |
| Molecular Weight: | 232.103 |
| Synonyms: | Methanesulfonicacid, trifluoro-, 2,2,2-trifluoroethyl ester (7CI,8CI,9CI);Ethanol, 2,2,2-trifluoro-,trifluoromethanesulfonate (8CI);2,2,2-Trifluoroethyl triflate;2,2,2-Trifluoroethyl trifluoromethanesulfonate;2,2,2-Trifluoroethyltrifluoromethylsulfonate;Trifluoromethanesulfonic acid 2,2,2-trifluoroethylester; |
| EINECS: | 458-390-7 |
| Density: | 1.679 g/cm3 |
| Boiling Point: | 102.8 °C at 760 mmHg |
| Flash Point: | 16 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xi, T, C
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 51.75000 |
| LogP: | 2.49570 |
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Specification
The IUPAC name of this product is 2,2,2-trifluoroethyl trifluoromethanesulfonate. With the CAS registry number 6226-25-1, it is also named as Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester; Methanesulfonic acid, 1,1,1-trifluoro-, 2,2,2-trifluoroethyl ester. The product's categories are fluorinated building blocks, fluorinating reagents & building blocks for fluorinated biochemical compounds and synthetic organic chemistry.
The 2,2,2-Trifluoroethyl trifluoromethanesulfonate can be widely used as catalyst and precursor in organic chemistry. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
The 2,2,2-Trifluoroethyl trifluoromethanesulfonate can be obtained by 2,2,2-trifluoro-ethanol and trifluoro-methanesulfonic acid anhydride.
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The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.71; (6)ACD/BCF (pH 7.4): 30.71; (7)ACD/KOC (pH 5.5): 403.84; (8)ACD/KOC (pH 7.4): 403.84; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.317; (13)Molar Refractivity: 27.22 cm3; (14)Molar Volume: 138.2 cm3; (15)Polarizability: 10.79×10-24 cm3; (16)Surface Tension: 22.6 dyne/cm; (17)Enthalpy of Vaporization: 32.78 kJ/mol; (18)Vapour Pressure: 38.3 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 231.962884; (21)MonoIsotopic Mass: 231.962884; (22)Topological Polar Surface Area: 51.8; (23)Heavy Atom Count: 13.
People can use the following data to convert to the molecule structure. SMILES: FC(F)(F)S(=O)(=O)OCC(F)(F)F; InChI: InChI=1/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2; InChIKey: RTMMSCJWQYWMNK-UHFFFAOYAJ. 2,2,2-Trifluoroethyl trifluoromethanesulfonate has many suppliers, such as Jiangsu Wisdom Pharmaceutical Co., Ltd., Nanjing Wisdompharm Chemical Co., Ltd. and Shanghai Kejin Fine Chemical Co., Ltd..
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 876ppm/6H (876ppm) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0530474-2, |
| rat | LDLo | oral | 5gm/kg (5000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0530474, |