2-(3-PYRIDYL)-1H-BENZIMIDAZOLE 97

This chemical is called 2-(3-Pyridyl)-1H-benzimidazole, and its IUPAC name is 2-pyridin-3-yl-1H-benzimidazole. With the molecular formula of C₁₂H₉N₃, its molecular weight is 195.22. The CAS registry number of this chemical is 1137-67-3, and its product categories are Benzimidazole; Heterocycles Series.

Other characteristics of the 2-(3-Pyridyl)-1H-benzimidazole can be summarised as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 9.42; (6)ACD/BCF (pH 7.4): 12.63; (7)ACD/KOC (pH 5.5): 159.24; (8)ACD/KOC (pH 7.4): 213.53; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 59.3 cm³; (15)Molar Volume: 153.6 cm³; (16)Polarizability: 23.5×10^-24cm³; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 207.7 °C; (20)Enthalpy of Vaporization: 68.55 kJ/mol; (21)Boiling Point: 430.1 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-07 mmHg at 25°C.

Production method of this chemical: The 2-(3-Pyridyl)-1H-benzimidazole could be obtained by the reactants of benzene-1,2-diamine and pyridine-3-carbaldehyde. This reaction needs the reagent of zirconyl(IV) chloride. The yield is 95 %. In addition, this reaction should be taken for 30 minutes at the temperature of 20 °C.

Uses of this chemical: The 2-(3-Pyridyl)-1H-benzimidazole could react with iodomethane, and obtain the 1-methyl-2-pyridin-3-yl-3H-benzoimidazol-1-ium; iodide. The yield is 96.5 %. In addition, the other condition for this reaction is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed, and it is irritating to respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: n3cccc(c2nc1ccccc1n2)c3
2.InChI: InChI=1/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
3.InChIKey: BOUOQESVDURNSB-UHFFFAOYAX