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What is the chemical structure of Ethyl 2,4-Difluoro-β -Oxo-Benzenepropanoate?
Ethyl 2,4 - Difluoro - β - Oxo - Benzenepropanoate, the analysis of its chemical structure is a crucial issue in the field of chemistry. This compound, according to its naming convention, can be gradually disassembled to clarify its structure.
"Ethyl" indicates that it contains ethyl, that is, a group of -C ² H, which is attached to the main chain of the molecule. "2,4 - Difluoro", expressed in the 2nd and 4th positions of the benzene ring, each connected with a fluorine atom. The fluorine atom affects the physical and chemical properties of the molecule with its unique electronegativity.
"β-Oxo" refers to the presence of a carbonyl group (C = O) on the carbon chain connected to the benzene ring, at the third position from the carbon atom of the benzene ring. The existence of this carbonyl group endows the molecule with special reactivity, such as participating in nucleophilic addition reactions.
"Benzenepropanoate" indicates that this molecule starts with the benzene ring and connects to a carbon chain containing three carbon atoms, and the end of the carbon chain is an ester group (-COO-), which is connected to ethyl to form an ester.
In summary, the chemical structure of Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate is: the 2nd and 4th positions of the benzene ring are connected to a fluorine atom, and the benzene ring is connected to a carbon chain containing three carbon atoms. The third carbon atom has a carbonyl group, and the end of the carbon chain is connected by an ester group and an ethyl group. The determination of this structure is of key significance in the study of the synthesis, properties and applications of this compound.
What are the main uses of Ethyl 2,4-Difluoro-β -Oxo-Benzenepropanoate?
Ethyl 2,4-difluoro - β - phenylpropionate, which is a crucial compound in the field of organic synthesis, has a wide range of uses.
First, in the field of medicinal chemistry, it is often regarded as a key synthetic intermediate. With its unique chemical structure, it can undergo a series of chemical reactions to construct molecular structures with specific pharmacological activities. For example, it can be used to synthesize some drug molecules with antibacterial, anti-inflammatory or anti-tumor activities. By ingeniously modifying and modifying its structure, it can endow the target drug with better pharmacokinetic properties and biological activities.
Second, it also plays an important role in pesticide chemistry. It can be used as a starting material for the synthesis of new pesticides, and can be used to prepare pesticide products with high insecticidal, bactericidal or herbicidal properties. Due to the particularity of its structure, the synthesized pesticides can be highly selective and active to specific pests and diseases, and have suitable degradation characteristics in the environment, which helps to reduce the negative impact on the environment.
Third, in the field of materials science, ethyl 2,4-difluoro - β - phenylpropionate also shows potential application value. Some studies have explored the synthesis process of introducing it into polymer materials to improve the properties of materials. For example, it may improve the thermal stability, mechanical properties or optical properties of the material, so as to expand the application range of polymer materials in different fields, such as electronic devices, optical materials and other fields.
In summary, ethyl 2,4 -difluoro - β - phenylpropionate plays a pivotal role in chemical synthesis and related industries due to its important uses in many fields such as medicine, pesticides and materials.
What are the physical properties of Ethyl 2,4-Difluoro-β -Oxo-Benzenepropanoate?
Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate is an organic compound with specific physical properties. Looking at its properties, it is mostly colorless to light yellow liquid at room temperature and pressure, with a clear texture, which is convenient for many chemical reactions. It has a special odor. Although it is not strong and pungent, it can still be sensed by a keen sense of smell. In chemical production and other scenarios, this odor is often used as an auxiliary index to judge its existence and concentration.
When it comes to boiling point, the boiling point of this compound is quite high, roughly within a certain temperature range. This property allows it to be converted from liquid to gas at higher temperatures, ensuring that it maintains liquid stability at conventional ambient temperatures, providing convenience for storage and transportation.
In terms of solubility, Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate shows a specific dissolution tendency, which can be partially dissolved in organic solvents, such as common ethanol, ether, etc., but is difficult to dissolve in water. This dissolution property is based on its molecular structure and polar characteristics, which is of great significance in the field of organic synthesis. Chemists use this to select suitable solvents to promote efficient reactions.
Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate density is also a key physical property. Compared with water, its density may be different. This difference provides an important basis for material separation and identification in chemical processes and laboratory experiments involving operations such as stratification. The melting point also has corresponding values, which determine the temperature conditions for the compound to change from solid to liquid, and have guiding significance for temperature control during its preparation, storage and application. These physical properties are interrelated and together shape the characteristics and application scenarios of Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate in the chemical field.
What are the synthesis methods of Ethyl 2,4-Difluoro-β -Oxo-Benzenepropanoate?
Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate is 2,4 - difluoro - β - ethyl phenylpropionate. The synthesis method is as follows:
The starting material can be selected from 2,4 - difluoroacetophenone and diethyl oxalate. In the reactor, the ethanol solution of sodium ethyl alcohol is used as the basic catalyst to maintain the appropriate temperature, such as between 15 ℃ and 25 ℃. Under this condition, the condensation reaction of 2,4 - difluoroacetophenone with diethyl oxalate can occur Claisen (Claisen). An ethoxycarbonyl group of diethyl oxalate undergoes nucleophilic substitution of α-hydrogen of 2,4-difluoroacetophenone in an alkaline environment, and at the same time eliminates a molecule of sodium ethanol to form an intermediate product. After
, an appropriate amount of dilute acid, such as dilute hydrochloric acid, is added to the reaction system for acidification. Acidification can convert the sodium salt of the ethoxycarbonyl group in the intermediate product into a free carboxyl group, and at the same time heat the reaction system to promote the decarboxylation reaction. During the decarboxylation process, the carboxyl group is separated in the form of carbon dioxide, and finally 2, 4-difluoro - β - ethyl phenylpropionate is formed.
Another synthesis idea is to use 2,4-difluorobenzoic acid as the starting material. First, 2,4-difluorobenzoic acid and ethanol are esterified under the catalysis of concentrated sulfuric acid to generate 2,4-difluorobenzoate ethyl ester. The reaction temperature is controlled at 70 ° C to 80 ° C, and the water generated by the reaction is removed in time through a distillation device to make the reaction proceed forward.
Subsequently, the carbonyl group of 2,4-difluorobenzoate ethyl ester is reduced in an inert solvent such as anhydrous ether by using a strong reducing agent, such as lithium aluminum hydride (LiAlH), to generate 2,4-difluorobenzoyl alcohol. Next, 2,4-difluorophenyl alcohol is oxidized to 2,4-difluorophenylacetaldehyde under mild conditions using an appropriate oxidizing agent, such as manganese dioxide (MnO _ 2).
Finally, under alkaline conditions, 2,4-difluorophenylacetaldehyde undergoes a Knoevenagel condensation reaction with diethyl malonate, and then through hydrolysis, decarboxylation and other steps, 2,4-difluoro - β - ethyl phenylpropionate can be obtained. Although this method step is slightly complicated, it can effectively use common raw materials and gradually convert to achieve the synthesis of the target product.
What do Ethyl 2,4-Difluoro-beta -Oxo-Benzenepropanoate need to pay attention to when storing and transporting?
Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate is 2,4 - difluoro - β - ethyl phenylpropionate. When storing and transporting this substance, many matters need to be paid attention to.
One is related to the storage environment. This substance should be stored in a cool, dry and well-ventilated place. If the ambient temperature is too high, it may cause its volatilization to accelerate, and even cause decomposition reactions, which will damage its chemical properties. If the environment is humid, the moisture may react with it such as hydrolysis, which will affect its quality. The storage place should be kept away from fire and heat sources, because the substance may be flammable, in case of open fire, hot topic or risk of combustion and explosion. In addition, it is necessary to store it separately from oxidants, acids, alkalis, etc., to avoid mixed storage to prevent chemical reactions.
Second, about transportation requirements. During transportation, it is necessary to ensure that the container does not leak, collapse, fall, or damage. It is necessary to drive strictly according to the specified route, and do not stay in densely populated areas and places with open flames. Transportation vehicles should be equipped with corresponding varieties and quantities of fire fighting equipment and leakage emergency treatment equipment. Load and unload lightly to prevent damage to packaging and containers. If a leak occurs during transportation, personnel from the leakage contaminated area should be quickly evacuated to a safe area, and quarantined, and access should be strictly restricted. Emergency personnel need to wear self-priming filter gas masks (full masks) and gas suits to cut off the source of leakage as much as possible. For small leaks, it can be collected by mixing sand, dry lime or soda ash; in the case of large leaks, it is necessary to build a dike or dig a pit for containment, and contact a professional treatment agency in time. In this way, the safety of Ethyl 2,4 - Di fluoro - β - Oxo - Benzenepropanoate during storage and transportation can be ensured, and accidents can be avoided.