Cas no 86607-80-9 (Benzoic acid, 4-(2-bromophenoxy)-)

Benzoic acid, 4-(2-bromophenoxy)-, is a brominated aromatic compound featuring a benzoic acid core substituted with a 2-bromophenoxy group at the para position. This structural configuration imparts unique reactivity, making it a valuable intermediate in organic synthesis, particularly for constructing complex aromatic systems. The presence of both carboxylic acid and bromophenoxy functionalities allows for versatile derivatization, enabling applications in pharmaceuticals, agrochemicals, and specialty materials. Its well-defined molecular structure ensures consistent performance in coupling reactions and other transformations. The compound is typically characterized by high purity and stability, making it suitable for research and industrial processes requiring precise chemical building blocks.
Benzoic acid, 4-(2-bromophenoxy)- structure
86607-80-9 structure
Product Name:Benzoic acid, 4-(2-bromophenoxy)-
CAS No:86607-80-9
MF:C13H9BrO3
MW:293.112763166428
MDL:MFCD11156573
CID:661247
PubChem ID:13066226
Update Time:2025-10-22

Benzoic acid, 4-(2-bromophenoxy)- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-(2-bromophenoxy)-
    • 4-(2-bromophenoxy)benzoic acid
    • SCHEMBL15924417
    • NQZAKIOCMVYKBX-UHFFFAOYSA-N
    • CS-0259827
    • A1-05366
    • DTXSID70517074
    • 86607-80-9
    • Z335441556
    • AKOS000260711
    • EN300-7427045
    • MDL: MFCD11156573
    • Inchi: 1S/C13H9BrO3/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16/h1-8H,(H,15,16)
    • InChI Key: NQZAKIOCMVYKBX-UHFFFAOYSA-N
    • SMILES: BrC1C=CC=CC=1OC1C=CC(C(=O)O)=CC=1

Computed Properties

  • Exact Mass: 291.97351g/mol
  • Monoisotopic Mass: 291.97351g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 261
  • 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
  • XLogP3: 3.7
  • Topological Polar Surface Area: 46.5?2

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Additional information on Benzoic acid, 4-(2-bromophenoxy)-

Benzoic acid, 4-(2-bromophenoxy)-: A Comprehensive Overview of Its Chemical Properties and Emerging Applications

Benzoic acid, 4-(2-bromophenoxy)-, with the CAS number 86607-80-9, is a versatile organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, characterized by its unique structural features, exhibits a range of chemical properties that make it valuable in various applications, particularly in the development of novel pharmaceuticals and agrochemicals. The presence of both a benzoic acid moiety and a 2-bromophenoxy group imparts distinct reactivity and functionality, making it a subject of intense study among researchers.

The chemical structure of Benzoic acid, 4-(2-bromophenoxy)- consists of a benzene ring substituted with a carboxylic acid group at one position and a 2-bromophenoxy group at another. This bifunctional nature allows for diverse chemical modifications, enabling its use as an intermediate in the synthesis of more complex molecules. The benzoic acid component is well-known for its antimicrobial properties, while the 2-bromophenoxy group introduces additional reactivity, making it a valuable building block in organic synthesis.

In recent years, Benzoic acid, 4-(2-bromophenoxy)- has been explored for its potential applications in pharmaceutical research. Its structural framework is conducive to the development of drug candidates that target various biological pathways. For instance, studies have shown that derivatives of this compound exhibit inhibitory activity against certain enzymes and receptors, which are implicated in inflammatory and neurological disorders. The bromine atom in the 2-bromophenoxy group enhances electrophilicity, facilitating further functionalization and allowing for the creation of more sophisticated pharmacological agents.

Moreover, the compound has found utility in the agrochemical sector. Its structural motifs are reminiscent of known herbicides and fungicides, suggesting that it could serve as a precursor for developing new crop protection agents. The benzoic acid moiety's ability to interact with biological targets aligns with its potential role in disrupting pathogenic microbial growth, which is crucial for maintaining agricultural productivity.

The synthesis of Benzoic acid, 4-(2-bromophenoxy)- typically involves multi-step organic reactions, often starting from readily available aromatic precursors. Advanced synthetic methodologies have been employed to optimize yield and purity, ensuring that the final product meets the stringent requirements of pharmaceutical applications. Techniques such as palladium-catalyzed cross-coupling reactions have been particularly useful in constructing the desired carbon-carbon bonds efficiently.

Recent advancements in computational chemistry have also contributed to a deeper understanding of the reactivity and properties of Benzoic acid, 4-(2-bromophenoxy)-. Molecular modeling studies have revealed insights into how this compound interacts with biological targets at the molecular level. These insights are invaluable for rational drug design, allowing researchers to fine-tune the structure-activity relationships (SAR) to enhance therapeutic efficacy.

In addition to its pharmaceutical and agrochemical potential, Benzoic acid, 4-(2-bromophenoxy)- has been investigated for its role in material science. Its ability to form coordination complexes with metal ions makes it a candidate for developing novel catalysts and functional materials. Such materials could find applications in areas ranging from catalysis to electronic devices.

The environmental impact of using Benzoic acid, 4-(2-bromophenoxy)- as an intermediate or active ingredient is also a topic of interest. Biodegradability studies have been conducted to assess how this compound behaves in natural ecosystems. Preliminary findings suggest that it undergoes degradation under certain conditions, although further research is needed to fully understand its environmental footprint.

The regulatory landscape surrounding the use of Benzoic acid, 4-(2-bromophenoxy)- is another critical consideration. As with many chemical compounds used in pharmaceuticals and agrochemicals, compliance with regulatory guidelines ensures safety and efficacy. Manufacturers must adhere to stringent quality control measures to guarantee that products meet the required standards.

In conclusion, Benzoic acid, 4-(2-bromophenoxy)-, identified by its CAS number 86607-80-9, is a multifaceted compound with significant potential across multiple industries. Its unique structural features enable diverse applications in pharmaceuticals, agrochemicals, and material science. Ongoing research continues to uncover new possibilities for this compound, underscoring its importance in modern chemistry.

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