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CAS No.: | 255064-08-5 |
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Name: | 6-BROMO-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H5BrN2O2 |
Molecular Weight: | 241.044 |
Synonyms: | 1H-Benzimidazole-4-carboxylicacid, 6-bromo- (9CI);5-Bromo-1H-benzimidazole-7-carboxylic acid;6-Bromobenzimidazole-4-carboxylic acid; |
Density: | 1.946 g/cm3 |
Boiling Point: | 576.2 °C at 760 mmHg |
Flash Point: | 302.3 °C |
PSA: | 65.98000 |
LogP: | 2.02360 |
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This chemical is called 6-Bromo-1H-benzimidazole-4-carboxylic acid, and its CAS registry number is 255064-08-5. With the molecular formula of C8H5BrN2O2, its molecular weight is 241.04. Additionally, its product category is Pharmacetical.
Other characteristics of the 6-Bromo-1H-benzimidazole-4-carboxylic acid can be summarised as followings: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): -1.25; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 51.24 cm3; (15)Molar Volume: 123.8 cm3; (16)Polarizability: 20.31×10-24cm3; (17)Surface Tension: 86.4 dyne/cm; (18)Density: 1.946 g/cm3; (19)Flash Point: 302.3 °C; (20)Enthalpy of Vaporization: 90.76 kJ/mol; (21)Boiling Point: 576.2 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-14 mmHg at 25°C.
Uses of this chemical: The 6-Bromo-1H-benzimidazole-4-carboxylic acid could react with C-(1-butyl-πperidin-4-yl)-methylamine, and obtain the 6-bromo-1H-benzoimidazole-4-carboxylic acid (1-butyl-πperidin-4-ylmethyl)-amide. This reaction needs the reagents of CDI, DBU, and the solvent of dimethylformamide. The yield is 35 %. In addition, this reaction should be taken at the temperature of 40/50°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2cc(Br)cc1c2ncn1
2.InChI: InChI=1/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
3.InChIKey: UPXJWWRKIMKJCY-UHFFFAOYAC