5-BROMO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

The 1H-Benzimidazole-2-carboxylicacid, 6-bromo-, ethyl ester is an organic compound with the formula C₁₀H₉BrN₂O₂. The systematic name of this chemical is ethyl 5-bromo-1H-benzimidazole-2-carboxylate. With the CAS registry number 144167-50-0, it is also named as ethyl 5-bromo-1H-benzo[d]imidazole-2-carboxylate.

Physical properties about 1H-Benzimidazole-2-carboxylicacid, 6-bromo-, ethyl ester are: (1)ACD/LogP: 2.91; (2)ACD/LogD (pH 5.5): 2.909; (3)ACD/LogD (pH 7.4): 2.904; (4)ACD/BCF (pH 5.5): 95.675; (5)ACD/BCF (pH 7.4): 94.555; (6)ACD/KOC (pH 5.5): 910.261; (7)ACD/KOC (pH 7.4): 899.608; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 54.98 Å²; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 60.716 cm³; (14)Molar Volume: 165.68 cm³; (15)Polarizability: 24.07×10^-24cm³; (16)Surface Tension: 59.417 dyne/cm; (17)Density: 1.624 g/cm³; (18)Flash Point: 197.74 °C; (19)Enthalpy of Vaporization: 65.464 kJ/mol; (20)Boiling Point: 403.351 °C at 760 mmHg.

Preparation: this chemical can be prepared by 2-(4-bromo-phenyl)-5-oxo-2,5-dihydro-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester. This reaction will need reagent diphenyl ether. The reaction time is 3 hours by heating. The yield is about 43%.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1[nH]c2ccc(cc2n1)Br
(2)InChI: InChI=1/C10H9BrN2O2/c1-2-15-10(14)9-12-7-4-3-6(11)5-8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
(3)InChIKey: RATPYWQBBAFDQN-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-12-7-4-3-6(11)5-8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
(5)Std. InChIKey: RATPYWQBBAFDQN-UHFFFAOYSA-N