1-Bromo-2-chloro-4-nitrobenzene

The Benzene,1-bromo-2-chloro-4-nitro-, with the CAS registry number 29682-39-1, is also known as 4-Bromo-3-chloronitrobenzene. Its EINECS registry number is 249-773-8. This chemical's molecular formula is C₆H₃BrClNO₂ and molecular weight is 236.45. What's more, its IUPAC name is the same with its product name.

Physical properties about Benzene,1-bromo-2-chloro-4-nitro- are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 145.74; (6)ACD/BCF (pH 7.4): 145.74; (7)ACD/KOC (pH 5.5): 1231.09; (8)ACD/KOC (pH 7.4): 1231.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.618; (14) Molar Refractivity: 45.38 cm³; (15)Molar Volume: 129.4 cm³; (16)Surface Tension: 52.9 dyne/cm; (17)Density: 1.827 g/cm³; (18)Flash Point: 124.5 °C; (19)Enthalpy of Vaporization: 50.02 kJ/mol; (20)Boiling Point: 282.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0058 mmHg at 25 °C.

Preparation of Benzene,1-bromo-2-chloro-4-nitro-: this chemical can be prepared by C₁₀H₁₃ClN₄O₂ with 1-Chloro-3-nitro-benzene. This reaction needs reagent aq. HBr and solvent acetonitrile at temperature of 60 °C. The reaction time is 30 min. The yield is 74 %.

Uses of Benzene,1-bromo-2-chloro-4-nitro-: it is used to produce other chemicals. For example, it can react with Hydrazinecarboxylic acid tert-butyl ester to get N'-(2-Chloro-4-nitro-phenyl)-hydrazinecarboxylic acid tert-butyl ester. The reaction occurs with reagents Cs₂CO₃, DPPF and solvent toluene at temperature of 100 °C for 16 hours. The yield is 74 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system and may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc([N+]([O-])=O)ccc1Br
(2) InChI: InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
(3) InChIKey: YKSXEJZFIQAUHJ-UHFFFAOYSA-N