| Specification: |
This chemical is called 2-Acetylbenzimidazole, and its systematic name is 1-(1H-benzimidazol-2-yl)ethanone. With the molecular formula of C9H8N2O, its molecular weight is 160.17. The CAS registry number of this chemical is 18773-95-0, and its product categories are Acetylgroup; Benzimidazole; Imidazol & Benzimidazole; Imidaxoles. In addition, this chemical is needle crystal with light yellow color.
Other characteristics of the 2-Acetylbenzimidazole can be summarised as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.67; (6)ACD/BCF (pH 7.4): 4.72; (7)ACD/KOC (pH 5.5): 104.62; (8)ACD/KOC (pH 7.4): 105.7; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 46.64 cm3; (15)Molar Volume: 126.6 cm3; (16)Polarizability: 18.49×10-24cm3; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 168 °C; (20)Enthalpy of Vaporization: 59.17 kJ/mol; (21)Boiling Point: 347.4 °C at 760 mmHg; (22)Vapour Pressure: 5.4E-05 mmHg at 25°C.
Production method of this chemical: The 2-Acetylbenzimidazole could be obtained by the reactants of 1H-benzoimidazole and acetic acid anhydride, the reagents of K2CO3 and triethylbenzylammonium chloride, and the solvent of acetonitrile. The yield is 63 %. In addition, this reaction should be taken for 15 minutes at the temperature of 20 °C.
Uses of this chemical: The 2-Acetylbenzimidazole could react with dichloro-ethyl-aluminium, and obtain the butan-2-one. This reaction needs the solvent of CH2Cl2, and the yield is 70 %. In additon, this reaction should be taken for 3 hours at the temperature of 20°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2nc1ccccc1n2)C
(2)InChI: InChI=1/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
(3)InChIKey: UYFMRVDIXXOWLR-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
(5)Std. InChIKey: UYFMRVDIXXOWLR-UHFFFAOYSA-N
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