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Imidazole trifluoromethanesulfonate

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Name

Imidazole trifluoromethanesulfonate

EINECS N/A
CAS No. 29727-06-8 Density N/A
PSA 91.43000 LogP 1.88450
Solubility N/A Melting Point 189-193 °C(lit.)
Formula C3H4N2 .CHF3O3S Boiling Point 162 °C at 760 mmHg
Molecular Weight 218.157 Flash Point 185.8 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 29727-06-8 (IMIDAZOLE  TRIFLUOROMETHANESULFONATE SA&) Hazard Symbols Xi
Synonyms

trifluoromethanesulfonic acid - 1H-imidazole (1:1);Imidazole trifluoromethanesulfonate salt;Imidazolium triflate;

Article Data 8

Imidazole trifluoromethanesulfonate 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

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