5-bromo-2-nitrobenzenamine

This product is an organic compound with the formula C₆H₅BrN₂O₂. The systematic name of this chemical is 5-bromo-2-nitroaniline. With the CAS registry number 5228-61-5, it is also named as 5-Bromo-2-nitrobenzenamine; Benzenamine, 5-bromo-2-nitro-. In addition, the molecular weight is 217.02.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 82.42; (6)ACD/BCF (pH 7.4): 82.42; (7)ACD/KOC (pH 5.5): 818.65; (8)ACD/KOC (pH 7.4): 818.65; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 44.72 cm³; (15)Molar Volume: 119.7 cm³; (16)Polarizability: 17.73×10^-24 cm³; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.812 g/cm³; (19)Flash Point: 154.6 °C; (20)Enthalpy of Vaporization: 57.47 kJ/mol; (21)Boiling Point: 331.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000151 mmHg at 25°C.

Preparation of 5-Bromo-2-nitroaniline: It can be obtained by 1-bromo-4-nitro-benzene. This reaction needs reagents O-methylhydroxylamine, t-BuOK, catalytic agent CuCl and solvent dimethylformamide at temperature of 20 °C. The yield is 71%.

Uses of 5-Bromo-2-nitroaniline: It can react with phenol; potassium salt to get 2-nitro-5-phenoxyaniline. This reaction needs reagents C₆H₅OH and Cu at temperature of 120-130 °C. The reaction time is 12 hours. The yield is 72%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1c(cc(Br)cc1)N
2. InChI:InChI=1/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
3. InChIKey:RMIFLIVHJLREFJ-UHFFFAOYAZ