Cas no 351002-95-4 (Benzoic acid,3,5-diethoxy-, ethyl ester)

Ethyl 3,5-diethoxybenzoate is a benzoic acid derivative characterized by its diethoxy substitution at the 3 and 5 positions, esterified with ethanol. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its structure offers enhanced solubility in organic solvents, facilitating reactions under mild conditions. The ethoxy groups contribute to steric and electronic modulation, making it a versatile building block for further functionalization. The ethyl ester group improves stability and handling compared to the free acid form. This product is typically supplied with high purity, ensuring consistent performance in synthetic applications.
Benzoic acid,3,5-diethoxy-, ethyl ester structure
351002-95-4 structure
Product Name:Benzoic acid,3,5-diethoxy-, ethyl ester
CAS No:351002-95-4
MF:C13H18O4
MW:238.279624462128
CID:302867
PubChem ID:24877576
Update Time:2025-05-24

Benzoic acid,3,5-diethoxy-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3,5-diethoxy-, ethyl ester
    • ETHYL 3,5-DIETHOXYBENZOATE
    • ETHYL-3,5-DIETHOXYBENZOATE
    • 3,5-Diaethoxy-benzoesaeure-aethylester
    • 3,5-diethoxy-benzoic acid ethyl ester
    • FT-0698304
    • Ethyl 3,5-diethoxybenzoate, 97%
    • AKOS015889390
    • J-019900
    • ETHYL3,5-DIETHOXYBENZOATE
    • DTXSID90409008
    • 351002-95-4
    • G73121
    • MDL: MFCD03093900
    • Inchi: 1S/C13H18O4/c1-4-15-11-7-10(13(14)17-6-3)8-12(9-11)16-5-2/h7-9H,4-6H2,1-3H3
    • InChI Key: QILFPIREJVUYJP-UHFFFAOYSA-N
    • SMILES: O(CC)C1C=C(C=C(C(=O)OCC)C=1)OCC

Computed Properties

  • Exact Mass: 238.12100
  • Monoisotopic Mass: 238.12050905g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 7
  • Complexity: 216
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 44.8?2

Experimental Properties

  • Color/Form: No data available
  • Density: 1.094?g/mL?at 25?°C(lit.)
  • Melting Point: No data available
  • Boiling Point: 112-113?°C/0.2?mmHg(lit.)
  • Flash Point: Degrees Fahrenheit:230°F
    Degrees Celsius:110°C
  • Refractive Index: n20/D 1.511(lit.)
  • PSA: 44.76000
  • LogP: 2.66070
  • Vapor Pressure: 0.0±0.7 mmHg at 25°C

Benzoic acid,3,5-diethoxy-, ethyl ester Security Information

Benzoic acid,3,5-diethoxy-, ethyl ester Customs Data

  • HS CODE:2918990090
  • Customs Data:

    China Customs Code:

    2918990090

    Overview:

    2918990090. Other additional oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Benzoic acid,3,5-diethoxy-, ethyl ester Related Literature

Additional information on Benzoic acid,3,5-diethoxy-, ethyl ester

Benzoic acid,3,5-diethoxy-, ethyl ester (CAS No. 351002-95-4): A Comprehensive Overview

Benzoic acid,3,5-diethoxy-, ethyl ester, identified by its Chemical Abstracts Service number (CAS No. 351002-95-4), is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and chemical research. This compound, characterized by its ethyl ester derivative and diethoxy substitution at the 3rd and 5th positions of the benzene ring, exhibits unique chemical properties that make it a valuable intermediate in synthetic chemistry and a potential candidate for various biological applications.

The structure of Benzoic acid,3,5-diethoxy-, ethyl ester consists of a benzene core substituted with two ethoxy groups and an ethyl ester functional group. This arrangement imparts distinct reactivity and solubility characteristics, making it useful in a variety of chemical reactions. The presence of the ester group enhances its compatibility with other organic molecules, facilitating its use in the synthesis of more complex compounds.

In recent years, there has been growing interest in the pharmacological properties of compounds with similar structures to Benzoic acid,3,5-diethoxy-, ethyl ester. Researchers have been exploring its potential as a precursor in the development of novel therapeutic agents. The diethoxy substitution pattern is particularly noteworthy, as it can influence the compound's interaction with biological targets. Studies have suggested that such modifications can enhance binding affinity and selectivity, which are crucial factors in drug design.

One of the most promising areas of research involving Benzoic acid,3,5-diethoxy-, ethyl ester is its role in the synthesis of bioactive molecules. The compound's structural features make it an excellent candidate for further functionalization, allowing chemists to tailor its properties for specific applications. For instance, researchers have investigated its potential use in the development of antimicrobial agents. The combination of the benzene ring and ester group provides a versatile platform for designing molecules that can disrupt microbial cell membranes or inhibit key enzymatic pathways.

Moreover, the ethyl ester moiety in Benzoic acid,3,5-diethoxy-, ethyl ester contributes to its solubility in both polar and non-polar solvents, which is advantageous for various synthetic and analytical techniques. This property is particularly useful in pharmaceutical research, where solubility is a critical factor in drug formulation and delivery. The ability to dissolve in multiple solvent systems allows for greater flexibility in experimental design and scalability for industrial applications.

The chemical reactivity of Benzoic acid,3,5-diethoxy-, ethyl ester also makes it a valuable tool in organic synthesis. The presence of the ester group enables it to participate in various reactions such as transesterification, hydrolysis, and condensation reactions. These reactions are fundamental to the synthesis of more complex organic molecules and have been widely used in the development of pharmaceuticals and agrochemicals. The diethoxy substituents further enhance its reactivity by providing additional sites for functionalization.

In academic research, Benzoic acid,3,5-diethoxy-, ethyl ester has been utilized as a reference compound for studying electronic effects and steric hindrance on aromatic systems. Its well-defined structure allows researchers to investigate how different substituents influence electronic properties such as charge distribution and dipole moments. These studies contribute to a deeper understanding of molecular interactions and can inform the design of future compounds with enhanced biological activity.

The synthesis of Benzoic acid,3,5-diethoxy-, ethyl ester involves multi-step organic transformations that highlight modern synthetic methodologies. Advanced techniques such as palladium-catalyzed cross-coupling reactions have been employed to construct the benzene ring with precise regioselectivity. These methods are not only efficient but also environmentally friendly, aligning with current trends toward sustainable chemistry.

The pharmacological potential of derivatives like Benzoic acid,3,5-diethoxy-, ethyl ester has also been explored in preclinical studies. Researchers have examined their effects on various biological pathways using cell culture models and animal studies. Initial findings suggest that these compounds may have therapeutic applications in areas such as inflammation modulation and neuroprotection. However, further research is needed to fully elucidate their mechanisms of action and potential side effects.

The industrial significance of Benzoic acid,3,5-diethoxy-, ethyl ester extends beyond academic research. Its use as an intermediate in drug synthesis underscores its importance in the pharmaceutical industry. Companies specializing in fine chemicals have integrated this compound into their product portfolios due to its versatility and reliability. As demand for high-quality intermediates grows,Benzoic acid,3,5-die th oxy-,ethyl est er strong > is expected to remain a key component in future drug development pipelines.

In conclusion,< strong > Ben zo ic aci d,35 -di et h ox y- ,ethyl est er strong > (CAS No.351002-95-4) is a multifaceted compound with significant potential across multiple domains of chemistry and biology。 Its unique structural features,reactivity,and pharmacological promise make it a valuable asset for researchers and industry professionals alike。 As scientific understanding continues to evolve,the applications of this compound are likely to expand,further solidifying its role as an important molecule in modern chemistry。 p >

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