4-BROMO-2-NITRO-1H-IMIDAZOLE

The IUPAC name of 1H-Imidazole,5-bromo-2-nitro- is 5-bromo-2-nitro-1H-imidazole. With the CAS registry number 121816-84-0, it is also named as 4-Bromo-2-nitro-1H-imidazole. The product's category is Imidazol & Benzimidazole. In addition, its molecular formula is C₃H₂BrN₃O₂ and molecular weight is 191.97088.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.101; (4)ACD/LogD (pH 7.4): 0.247; (5)ACD/BCF (pH 5.5): 3.961; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 90.926; (8)ACD/KOC (pH 7.4): 12.706; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.5 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 33.013 cm³; (15)Molar Volume: 89.006 cm³; (16)Polarizability: 13.087×10^-24cm³; (17)Surface Tension: 80.985 dyne/cm; (18)Density: 2.157 g/cm³; (19)Flash Point: 212.528 °C; (20)Enthalpy of Vaporization: 68.283 kJ/mol; (21)Boiling Point: 427.802 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 1H-Imidazole,5-bromo-2-nitro-: it can react with Sulfuric acid dimethyl ester to get 4-Bromo-1-methyl-2-nitroimidazole and 4,5'-Dibromo-3'-methyl-2'-nitro-1H,3'H-[2,4']biimidazolyl.



This reaction needs K₂CO₃ and Acetone by heating for 30 min. The yield is 37 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(nc([nH]1)N(=O)=O)Br
(2)InChI: InChI=1/C3H2BrN3O2/c4-2-1-5-3(6-2)7(8)9/h1H,(H,5,6)
(3)InChIKey: MRIWERSFZMOJRE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C3H2BrN3O2/c4-2-1-5-3(6-2)7(8)9/h1H,(H,5,6)
(5)Std. InChIKey: MRIWERSFZMOJRE-UHFFFAOYSA-N