2-Bromo-5-nitrobenzotrifluoride (367-67-9)

The IUPAC name of 2-Bromo-5-nitrobenzotrifluoride is 1-bromo-4-nitro-2-(trifluoromethyl)benzene. With the CAS registry number 367-67-9, it is also named as Benzene, 1-bromo-4-nitro-2-(trifluoromethyl)-. The product's categories are Trifluoromethylbenzene serise; Benzene series; API intermediates; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. It is yellow crystalline powder which is used as liquid material intermediate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 135.77; (6)ACD/BCF (pH 7.4): 135.77; (7)ACD/KOC (pH 5.5): 1170.25; (8)ACD/KOC (pH 7.4): 1170.25; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 45.46 cm³; (14)Molar Volume: 150.9 cm³; (15)Polarizability: 18.02×10^-24 cm³; (16)Surface Tension: 36.2 dyne/cm; (17)Enthalpy of Vaporization: 46.27 kJ/mol; (18)Vapour Pressure: 0.0456 mmHg at 25°C; (19)Exact Mass: 268.929926; (20)MonoIsotopic Mass: 268.929926; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 14; (23)Complexity: 228.

Uses of 2-Bromo-5-nitrobenzotrifluoride: It can react with dihydroxy-(3-methoxy-phenyl)-borane to get 3'-methoxy-4-nitro-2-trifluoromethyl-biphenyl. This reaction needs reagent Pd(PPh₃)₄ and K₂CO₃,  and solvent ethanol and toluene at temperature of 110 °C. The reaction time is 10 hours. The yield is 99 %.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1cc(ccc1Br)[N+]([O-])=O
2. InChI:InChI=1/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H 
3. InChIKey:SXEQQBBOAMHOID-UHFFFAOYAS