Cas no 1261986-05-3 (2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid)

2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid is a fluorinated benzoic acid derivative featuring both chloro and methoxycarbonyl substituents on the phenyl ring. This compound is primarily utilized as a key intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its structural features, including the electron-withdrawing fluorine and chloro groups, enhance reactivity in coupling reactions and other transformations. The methoxycarbonyl moiety further increases versatility, enabling derivatization into esters or amides. The compound’s high purity and stability make it suitable for precision applications in medicinal chemistry and material science. Its well-defined molecular structure ensures consistent performance in synthetic pathways.
2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid structure
1261986-05-3 structure
Product Name:2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CAS No:1261986-05-3
MF:C15H10ClFO4
MW:308.688907146454
MDL:MFCD18322652
CID:2622175
PubChem ID:53228471
Update Time:2025-06-14

2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(3-CHLORO-4-METHOXYCARBONYLPHENYL)-5-FLUOROBENZOIC ACID
    • 1261986-05-3
    • 3'-Chloro-4-fluoro-4'-(methoxycarbonyl)[1,1'-biphenyl]-2-carboxylic acid
    • DTXSID40692004
    • MFCD18322652
    • 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid, 95%
    • 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
    • MDL： MFCD18322652
    • Inchi： 1S/C15H10ClFO4/c1-21-15(20)11-4-2-8(6-13(11)16)10-5-3-9(17)7-12(10)14(18)19/h2-7H,1H3,(H,18,19)
    • InChI Key： VQLADDUVDAMBJC-UHFFFAOYSA-N
    • SMILES： ClC1=C(C(=O)OC)C=CC(=C1)C1C=CC(=CC=1C(=O)O)F

Computed Properties

  • Exact Mass: 308.0251647Da
  • Monoisotopic Mass: 308.0251647Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 4
  • Complexity: 403
  • 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: 63.6?2

2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
abcr
AB329929-5 g
2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid, 95%; .
 1261986-05-3 95%
5g
 €1159.00 2023-04-26
abcr
AB329929-5g
2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid, 95%; .
 1261986-05-3 95%
5g
 €1159.00 2025-03-19

2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid Related Literature

Additional information on 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid

Comprehensive Overview of 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid (CAS No. 1261986-05-3)

2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid (CAS No. 1261986-05-3) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This compound, characterized by its unique fluorobenzoic acid backbone and methoxycarbonylphenyl substitution, serves as a critical intermediate in the synthesis of advanced bioactive molecules. Researchers and industry professionals frequently search for its synthetic pathways, applications in drug discovery, and physicochemical properties, making it a topic of high relevance in modern chemistry.

The structural features of 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid include a chloro substituent at the 3-position and a methoxycarbonyl group at the 4-position of the phenyl ring, coupled with a 5-fluorobenzoic acid moiety. This arrangement imparts distinct electronic and steric properties, which are pivotal for its reactivity and interaction with biological targets. Recent studies highlight its potential in designing enzyme inhibitors and antimicrobial agents, aligning with the growing demand for novel therapeutic compounds in the post-antibiotic era.

In the context of green chemistry and sustainable synthesis, CAS No. 1261986-05-3 has been explored for its compatibility with eco-friendly catalytic systems. Questions such as "How to optimize the yield of 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid?" or "What are the alternatives to traditional solvents in its synthesis?" reflect the evolving priorities of the chemical industry. The compound’s solubility and stability under varying pH conditions are also frequently investigated, particularly for applications in formulation science.

From an analytical perspective, advanced techniques like HPLC, NMR, and mass spectrometry are employed to characterize 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid. Its spectral data and chromatographic behavior are well-documented, aiding in quality control and regulatory compliance. The compound’s logP and pKa values further underscore its utility in pharmacokinetic studies, addressing common queries about its absorption and metabolic fate in biological systems.

Emerging trends in precision medicine and computational chemistry have also spotlighted CAS No. 1261986-05-3. Molecular docking simulations reveal its affinity for specific protein targets, fueling interest in its role as a scaffold for drug design. Additionally, its potential in crop protection formulations aligns with the agrochemical sector’s focus on sustainable pest management. These applications are often linked to searches for structure-activity relationships (SAR) and patent literature related to the compound.

In summary, 2-(3-Chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid (CAS No. 1261986-05-3) represents a versatile and scientifically significant molecule. Its multifaceted applications, coupled with ongoing research into its synthetic optimization and biological efficacy, ensure its continued relevance in both academic and industrial settings. By addressing key user queries and integrating contemporary scientific themes, this overview underscores the compound’s value in advancing chemical innovation.

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