Cas no 57988-33-7 (Benzoic acid, 2,5-bis(1-methylethyl)-)

Benzoic acid, 2,5-bis(1-methylethyl)-, is a substituted benzoic acid derivative featuring isopropyl groups at the 2 and 5 positions of the aromatic ring. This structural modification enhances its steric and electronic properties, making it useful in specialized organic synthesis and intermediate applications. The presence of the isopropyl groups contributes to increased lipophilicity, which can improve solubility in nonpolar solvents and influence reactivity in certain chemical transformations. Its well-defined molecular structure allows for precise control in reactions requiring sterically hindered benzoic acid derivatives. The compound is typically employed in research and industrial settings where tailored aromatic acid functionalities are required.
Benzoic acid, 2,5-bis(1-methylethyl)- structure
57988-33-7 structure
Product Name:Benzoic acid, 2,5-bis(1-methylethyl)-
CAS No:57988-33-7
MF:C13H18O2
MW:206.280824184418
CID:343560
PubChem ID:10987444
Update Time:2025-06-08

Benzoic acid, 2,5-bis(1-methylethyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2,5-bis(1-methylethyl)-
    • 2,5-di(propan-2-yl)benzoic acid
    • SCHEMBL17707907
    • GS2891
    • DTXSID20450886
    • AE-562/43287028
    • 57988-33-7
    • 2,5-diisopropylbenzoic acid
    • Inchi: 1S/C13H18O2/c1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15/h5-9H,1-4H3,(H,14,15)
    • InChI Key: BMTSOIOUIJOFJP-UHFFFAOYSA-N
    • SMILES: OC(C1C=C(C=CC=1C(C)C)C(C)C)=O

Computed Properties

  • Exact Mass: 206.13074
  • Monoisotopic Mass: 206.130679813g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 221
  • 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: 37.3?2

Experimental Properties

  • PSA: 37.3

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Additional information on Benzoic acid, 2,5-bis(1-methylethyl)-

Benzoic acid, 2,5-bis(1-methylethyl)- (CAS No. 57988-33-7): A Comprehensive Overview

Benzoic acid, 2,5-bis(1-methylethyl)-, identified by its Chemical Abstracts Service (CAS) number CAS No. 57988-33-7, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, characterized by its unique molecular structure, exhibits a range of properties that make it valuable in various applications, particularly in the synthesis of complex molecules and as an intermediate in the development of novel pharmaceutical agents.

The molecular formula of Benzoic acid, 2,5-bis(1-methylethyl)- is C11H14O2, reflecting its composition of carbon, hydrogen, and oxygen atoms. The presence of two isopropyl groups at the 2 and 5 positions of the benzene ring contributes to its distinct chemical behavior and reactivity. This structural feature not only influences its physical properties, such as solubility and melting point, but also plays a crucial role in its chemical interactions and potential applications.

In recent years, the study of Benzoic acid, 2,5-bis(1-methylethyl)- has been extended to explore its role in organic synthesis and pharmaceutical development. Researchers have been particularly interested in its potential as a building block for more complex molecules. The compound's ability to undergo various chemical transformations, including esterification, alkylation, and oxidation, makes it a versatile intermediate in synthetic chemistry.

One of the most compelling aspects of Benzoic acid, 2,5-bis(1-methylethyl)- is its application in the synthesis of pharmacologically active compounds. The benzene ring and its substituents provide a scaffold that can be modified to produce molecules with specific biological activities. For instance, derivatives of this compound have been investigated for their potential antimicrobial and anti-inflammatory properties. The isopropyl groups enhance lipophilicity, which can be advantageous for drug delivery systems designed to improve bioavailability.

The pharmaceutical industry has shown interest in exploring new analogs of benzoic acid derivatives due to their favorable pharmacokinetic profiles. Studies have demonstrated that modifications at the 2 and 5 positions can significantly alter the biological activity of the molecule. This flexibility has led to the development of several novel compounds that are being evaluated in preclinical studies for their therapeutic potential.

The synthesis of Benzoic acid, 2,5-bis(1-methylethyl)- involves multi-step organic reactions that require precise control over reaction conditions. Advanced synthetic methodologies have been employed to optimize yield and purity. Techniques such as catalytic hydrogenation and palladium-catalyzed cross-coupling reactions have been particularly useful in constructing the desired molecular framework efficiently.

In addition to its pharmaceutical applications, Benzoic acid, 2,5-bis(1-methylethyl)- has found utility in other areas of chemical research. Its unique structure makes it a valuable tool for studying electronic properties and charge transport mechanisms in organic materials. Researchers are exploring its use as a component in organic semiconductors and light-emitting diodes (OLEDs), where its electron-withdrawing properties can contribute to improved device performance.

The environmental impact of using Benzoic acid, 2,5-bis(1-methylethyl)- as a chemical intermediate has also been considered. Efforts have been made to develop greener synthetic routes that minimize waste and reduce energy consumption. These sustainable practices are essential for ensuring that the production of this compound aligns with broader environmental goals while maintaining high standards of quality and efficiency.

The future prospects for Benzoic acid, 2,5-bis(1-methylethyl)- are promising, with ongoing research expected to uncover new applications and refine existing synthetic strategies. Collaborative efforts between academia and industry are likely to drive innovation in this field, leading to the development of more advanced materials and pharmaceutical agents.

In conclusion, Benzoic acid, 2,5-bis(1-methylethyl)- (CAS No. 57988-33-7) represents a significant compound with diverse applications in chemical synthesis and pharmaceutical research. Its unique molecular structure and reactivity make it a valuable intermediate for developing new drugs and advanced materials. As research continues to evolve,the potential uses for this compound are expected to expand,further solidifying its importance in the scientific community.

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