N-METHANESULFONYLIMIDAZOLE

The 1H-Imidazole,1-(methylsulfonyl)-, with the CAS registry number 40736-26-3, is also known as 1-Bromodifluoromethyl-2-phenyl-imidazole. It belongs to the product category of Thiol. Its EINECS number is 255-058-1. This chemical's molecular formula is C₄H₆N₂O₂S and molecular weight is 146.17. What's more, its IUPAC name is 1-methylsulfonylimidazole. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. 

Physical properties of 1H-Imidazole,1-(methylsulfonyl)- are: (1)ACD/LogP: -0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.57; (8)ACD/KOC (pH 7.4): 8.57; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 60.34 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 35 cm³; (15)Molar Volume: 103.1 cm³; (16)Polarizability: 13.87×10^-24cm³; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.82 kJ/mol; (21)Boiling Point: 307.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000719 mmHg at 25°C.

Preparation of 1H-Imidazole,1-(methylsulfonyl)-: this chemical can be prepared by methanesulfonyl chloride and 1-trimethylsilanyl-1H-imidazole at the ambient temperature. This reaction will need solvent CH₂Cl₂ with the reaction time of 1 hour. The yield is about 91%.

Uses of 1H-Imidazole,1-(methylsulfonyl)-: it can be used to produce N-(3-cyanomethyl-thiophen-2-yl)-methanesulfonamide at the temperature of 0 °C. It will need reagents t-BuLi, TfOMe and solvent tetrahydrofuran. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CS(=O)(=O)N1C=CN=C1
(2)InChI: InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3
(3)InChIKey: ZBHRCOWHFHJZFP-UHFFFAOYSA-N