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4-Bromo-3-nitrotoluene, molecular formula C8H7BrNO2, CAS 5326-34-1, corresponding molecular weight 230.05 g/mol. It is a white to light yellow solid powder. It is soluble in some organic solvents such as alcohols and ketones at room temperature, but its solubility in water is relatively low. It is a relatively stable compound that is not easily decomposed or exploded. But it is an organic halogenated hydrocarbon that should be avoided from contact with strong oxidants and high temperature conditions. It is a toxic compound that may cause harm to humans and animals. Therefore, attention should be paid to safety and follow the correct experimental operation methods when handling and using.
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Chemical Formula |
C7H6BrNO2 |
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Exact Mass |
215 |
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Molecular Weight |
216 |
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m/z |
215 (100.0%), 217 (97.3%), 216 (7.6%), 218 (7.4%) |
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Elemental Analysis |
C, 38.92; H, 2.80; Br, 36.99; N, 6.48; O, 14.81 |
It is an important intermediate in the pesticide and pharmaceutical industries. It can be used to synthesize various drugs and pesticides, such as insecticides, fungicides, and herbicides. These drugs and pesticides can be used to control crop diseases and pests, increase crop yields, and prevent and treat diseases in humans and animals.
4-Bromo-3-nitrotoluene (CAS number: 5326-34-1), with the molecular formula C ₇ H ₆ BrNO ₂, is an important organic compound that has shown wide application value in multiple fields. The following is a detailed explanation of its purpose:
Pharmaceutical intermediates
In the process of pharmaceutical research and development, 3-nitro-4-bromotoluol has important application value. It can serve as a precursor or intermediate for drug molecules, participate in drug synthesis and structural modification, and thus develop more effective drugs.
Research and development of anti-tumor drugs: In the development of anti-tumor drugs, the chemical reaction involving 3-nitro-4-bromotoluol can introduce specific functional groups, enhance the binding ability between drugs and tumor cell targets, and improve the anti-tumor activity of drugs. For example, by introducing it into certain molecular frameworks with anti-tumor activity, novel anti-tumor drugs with higher selectivity and lower toxicity can be synthesized.
Antimicrobial drug development: 3-nitro-4-bromotoluol can also be used for the development of antibacterial drugs. By modifying and altering its molecular structure, new drugs with broad-spectrum antibacterial activity can be developed. These drugs can be used to treat various infectious diseases caused by bacteria, such as pneumonia, urinary tract infection, etc.
Drug structural modification: In the process of drug development, structural modification of known drug molecules is one of the important means to improve drug activity and reduce toxic side effects. 3-nitro-4-bromotoluol can be introduced as a modifying group into drug molecules, which can alter the physicochemical properties and biological activity of drug molecules, thereby developing better drug candidates.
Pesticide intermediates
In pesticide synthesis, 3-nitro-4-bromotoluol also plays an important role. It can serve as a key raw material for synthesizing pesticide intermediates and participate in the synthesis reactions of various pesticides.
Herbicide synthesis: In herbicide synthesis, 3-nitro-4-bromotoluol can be used to prepare herbicide molecules with specific biological activities. By introducing it into the molecular skeleton of herbicides, the selective toxicity of herbicides to weeds can be enhanced, the weed control effect can be improved, and the damage to crops can be reduced.
Insecticide synthesis: In insecticide synthesis, 4-bromo-3-nitrotoluene can also be used as an important intermediate.
By participating in chemical reactions, new insecticides with high insecticidal activity can be synthesized. These insecticides can be used to control various agricultural pests and protect the growth and yield of crops.
Pesticide structure optimization: With the increasing awareness of environmental protection and the improvement of pesticide usage standards, optimizing and transforming the structure of pesticide molecules has become one of the important directions for pesticide research and development. 3-Nitro-4-bromotoluol can be introduced as an optimization group into pesticide molecules, by changing the physicochemical properties and biological activity of pesticide molecules, thus developing more environmentally friendly and efficient pesticide varieties.
Applications in the field of materials science
In the field of materials science, 3-nitro-4-bromotoluol has also shown certain application potential. It can be used as a raw material or additive for preparing functional materials, endowing the materials with specific properties and functions.
Optoelectronic conversion material: 3-Nitro-4-bromotoluol can be used to prepare photoelectric conversion materials. The conjugated system and nitro groups in its molecular structure can affect the optoelectronic properties of materials, such as absorption spectra, fluorescence emission, etc.
By introducing it into polymers or small molecule materials, materials with specific optoelectronic properties can be prepared for the fabrication of optoelectronic devices such as solar cells and light emitting diodes (LEDs).
Functional polymer materials: 3-Nitro-4-bromotoluol can also be used to prepare functional polymer materials. It can participate in the synthesis of polymer materials as a monomer or crosslinking agent, introducing specific functional groups and properties. For example, by introducing it into the polymer backbone, polymer materials with self-healing properties can be prepared. This self-healing material can automatically repair after being damaged, extending the service life of the material and improving its reliability and safety.
4-Bromo-3-nitrotoluene is an organic compound containing bromine and nitroso, which has broad application prospects. It can be used as an intermediate to participate in synthesis in various fields such as pharmaceuticals, dyes, pesticides, and materials science.
Method 1: Chemical reaction:
1.Nitration reaction of 2-bromo-1-methylstyrene
Chemical equation:
C7H8 → C4H4BrNO2 → C8H8
C8H8 + HNO3 + H2SO4 → 4-bromo-3-nitrostyrene
4-Bromo-3-nitrostyrene → Reduction reaction → C7H6BrNO2
Step:
Add styrene, ferric chloride, and carbon tetrachloride to the reaction flask and stir evenly.
Gradually add N-bromosuccinimide (NBS) as a bromination reagent.
Under cooling conditions, slowly add concentrated nitric acid and concentrated sulfuric acid to the reaction system.
The reaction mixture was heated under equal pressure for 20 hours.
Use hydrogen gas and Pd/C catalyst for reduction reaction.
Products Description
2. Coupling reaction of p-nitrochlorobenzene and p-bromotoluene
Chemical equation:
C6H4ClNO2 + C7H7Br → 4-Amino-3-bromo-5-nitrobenzaldehyde
4-Amino-3-bromo-5-nitrobenzaldehyde → Selective reduction → C7H6BrNO2
Step:
Place p-nitrochlorobenzene and p-bromotoluene in a reaction flask.
Add Pd (dppf) Cl2 as a palladium catalyst, add an appropriate amount of NaOAc as a base, and DMF as a solvent.
React in an oxygen atmosphere.
After the reaction, perform selective reduction treatment.
Method 2 is ultrasonic assisted synthesis of 3-nitro-4-bromotoluol
With the following chemical reaction steps:
Chemical equation:
C8H8 + C4H4BrNO2 → 2-bromo-1-methylstyrene
2-Bromo-1-methylstyrene + HNO3 + H2SO4 → 4-Bromo-3-nitrostyrene
4-Bromo-3-nitrostyrene → C7H6BrNO2
Step:
Add styrene and N-bromosuccinimide (NBS) to the reaction system.
Add the solvent dichloromethane and an appropriate amount of activator aluminane.
Perform ultrasonic treatment at room temperature, with reaction times ranging from a few minutes to several hours.
Add a mixture of concentrated nitric acid and concentrated sulfuric acid, and the reaction system continues to oscillate at room temperature.
After the reaction is completed, the process flow (such as extraction, crystallization, etc.) is carried out to obtain the target product.
Ultrasonic assisted reaction utilizes the mechanical vibration of ultrasound to accelerate the collision between molecules in the reaction system, improve the reaction activity of the reactants, shorten the reaction time, and improve the yield and selectivity. When the activator aluminane is added, the chemical reduction ability of aluminum can reduce the energy threshold of the intermediate 4-bromo-3-nitrostyrene, promoting its reaction with nitrate and sulfate ions.
Benzene ring chemistry is an important branch of organic chemistry, which laid a solid foundation for the discovery of 3-nitro-4-bromotoluol.
At the beginning of the 19th century, the European coal industry flourished and gas lighting was widely used. People have found that some oily liquids often remain in gas cylinders.
British chemist Faraday developed a strong interest in these liquids and, after five years of research, reported to the Royal Society of London on June 16, 1825, extracting a new compound called the "heavy carbon compound of hydrogen", which is the prototype of benzene.
In 1834, German scientist Michaeli obtained the same substance as Faraday's liquid by distilling a mixture of benzoic acid and lime, and named it "benzene". The process of determining the structure of the benzene ring is long and tortuous. German chemist Friedrich Kekuler conducted in-depth research on the chemical properties of carbon and found that carbon has four valence bonds that can be connected to other four atoms or atomic groups to form stable structures.
In 1865, Kekule was inspired by a dream and realized that carbon atoms could be connected together in the form of hexagonal rings to form a stable benzene ring structure. This discovery is known as the "benzene ring" and has become the fundamental structural unit of many organic compounds.
In 1935, Jens used X-ray diffraction to prove that the benzene ring is a planar regular hexagon, with hydrogen atoms located at the vertices of the hexagon, and measured that all carbon bonds in the benzene molecule are the same, which is a special covalent bond between single and double bonds.
In 1988, the IBM US scientific team first captured a single circular image of benzene using a scanning tunneling microscope.
In 2009, they also used atomic force microscopy to capture individual pentadiene molecules, truly revealing the mysterious veil of the benzene ring.
The unique structure of the benzene ring endows it with rich chemical properties. In substitution reactions, other functional groups can replace hydrogen atoms on the benzene ring, such as halogenation, nitration, and sulfonation reactions. In terms of addition reactions, although benzene molecules do not have carbon carbon double bonds, they can undergo addition reactions with hydrogen or other substances under specific conditions to generate corresponding compounds, such as cyclohexane. However, this addition reaction is relatively difficult to carry out. In the oxidation reaction, benzene can be completely burned in air to produce carbon dioxide and water, accompanied by thick smoke, but it will not cause the acidic potassium permanganate solution to fade. Cracks at high temperatures are also a form of oxidation. The development of benzene ring chemistry provides important theoretical basis and experimental methods for the subsequent study of benzene ring derivatives, including 4-bromo-3-nitrotoluene.
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