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| CAS No.: | 29727-06-8 |
|---|---|
| Name: | IMIDAZOLE TRIFLUOROMETHANESULFONATE SA& |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C3H4N2 .CHF3O3S |
| Molecular Weight: | 218.157 |
| Synonyms: | trifluoromethanesulfonic acid - 1H-imidazole (1:1);Imidazole trifluoromethanesulfonate salt;Imidazolium triflate; |
| Melting Point: | 189-193 °C(lit.) |
| Boiling Point: | 162 °C at 760 mmHg |
| Flash Point: | 185.8 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 91.43000 |
| LogP: | 1.88450 |
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Specification
The Imidazole trifluoromethanesulfonate, with the CAS registry number 29727-06-8, has the systematic name of trifluoromethanesulfonic acid - 1H-imidazole (1:1). It belongs to the following proudct categories: Imidazol & Benzimidazole; Heterocyclic Compounds. And the molecular formula of the chemical is C3H4N2 .CHF3O3S.
The characteristics of Imidazole trifluoromethanesulfonate are as followings: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (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: 51.75 Å2; (13)Flash Point: 185.8 °C; (14)Enthalpy of Vaporization: 66.69 kJ/mol; (15)Boiling Point: 162 °C at 760 mmHg; (16)Vapour Pressure: 1.14 mmHg at 25°C.
Uses of Imidazole trifluoromethanesulfonate: It can react with 4-(4-hydroxy-phenyl)-[1,2]dithiole-3-thione to produce trifluoro-methanesulfonic acid 4-(3-thioxo-3H-[1,2]dithiol-4-yl)-phenyl ester. This reaction will need reagent NaOPh, and the menstruum benzene. And the yield is about 48%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)C(F)(F)F.n1ccnc1
(2)InChI: InChI=1/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
(3)InChIKey: JNJFONBBNLVENC-UHFFFAOYAQ