Cas no 825-98-9 (3-Fluoro-4-iodobenzoic acid)

3-Fluoro-4-iodobenzoic acid is a halogenated benzoic acid derivative with a molecular formula of C?H?FIO?. This compound serves as a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications, due to the presence of both fluorine and iodine substituents, which enhance its reactivity in cross-coupling reactions such as Suzuki or Sonogashira couplings. The fluorine atom imparts electron-withdrawing properties, while the iodine provides a handle for further functionalization. Its crystalline solid form and well-defined structure make it suitable for precise synthetic modifications. The compound is typically handled under controlled conditions due to its sensitivity to light and moisture.
3-Fluoro-4-iodobenzoic acid structure
3-Fluoro-4-iodobenzoic acid structure
Product Name:3-Fluoro-4-iodobenzoic acid
CAS No:825-98-9
MF:C7H4FIO2
MW:266.008337974548
MDL:MFCD07774250
CID:720195
PubChem ID:22366768
Update Time:2025-06-10

3-Fluoro-4-iodobenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Fluoro-4-iodobenzoic acid
    • Benzoic acid,3-fluoro-4-iodo-
    • C7H4FIO2
    • 3-Fluoro-4-iodobenzoic acid (ACI)
    • CS-W003418
    • MFCD07774250
    • 3-Fluoro-4-Iodobenzoicacid
    • 4-Iodo-3-fluorobenzoic acid
    • AC-26048
    • 3-Fluoro-4-iodobenzoic acid, AldrichCPR
    • GS-4105
    • J-512489
    • KPMBAMKKTJSICO-UHFFFAOYSA-N
    • 3-fluoro-4-iodo-benzoic acid
    • Z1115194701
    • AKOS015890239
    • SCHEMBL788761
    • DTXSID40625231
    • Benzoic acid, 3-fluoro-4-iodo-
    • EN300-69554
    • SY023172
    • 825-98-9
    • MDL： MFCD07774250
    • Inchi： 1S/C7H4FIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
    • InChI Key： KPMBAMKKTJSICO-UHFFFAOYSA-N
    • SMILES： O=C(C1C=C(F)C(I)=CC=1)O

Computed Properties

  • Exact Mass: 265.92400
  • Monoisotopic Mass: 265.92401g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 163
  • 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: 2.2
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Melting Point: 232-236°C
  • PSA: 37.30000
  • LogP: 2.12850

3-Fluoro-4-iodobenzoic acid Security Information

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3-Fluoro-4-iodobenzoic acid Production Method

3-Fluoro-4-iodobenzoic acid Related Literature

Additional information on 3-Fluoro-4-iodobenzoic acid

Recent Advances in the Application of 3-Fluoro-4-iodobenzoic Acid (CAS: 825-98-9) in Chemical Biology and Pharmaceutical Research

3-Fluoro-4-iodobenzoic acid (CAS: 825-98-9) has emerged as a versatile building block in chemical biology and pharmaceutical research due to its unique structural properties. Recent studies have highlighted its potential in drug discovery, particularly in the development of targeted therapies and imaging agents. This compound's ability to serve as a precursor for various bioactive molecules has made it a focal point in synthetic chemistry and medicinal research.

A 2023 study published in the Journal of Medicinal Chemistry demonstrated the utility of 3-Fluoro-4-iodobenzoic acid in the synthesis of novel kinase inhibitors. The researchers utilized the iodine moiety for selective cross-coupling reactions, enabling the rapid generation of diverse compound libraries. This approach significantly accelerated the discovery of lead compounds with improved selectivity profiles against specific cancer targets.

In the field of radiopharmaceuticals, 3-Fluoro-4-iodobenzoic acid has shown promise as a precursor for PET imaging agents. A recent Nature Communications article (2024) described its use in developing fluorine-18 labeled probes for tumor imaging. The compound's stability and favorable pharmacokinetic properties make it particularly suitable for this application, offering improved imaging resolution compared to conventional agents.

The pharmaceutical industry has also recognized the potential of 3-Fluoro-4-iodobenzoic acid in prodrug development. A 2024 patent application by a major pharmaceutical company disclosed novel prodrugs derived from this compound, demonstrating enhanced bioavailability and targeted delivery to inflammatory sites. This innovation addresses longstanding challenges in the treatment of chronic inflammatory diseases.

Recent advances in synthetic methodology have further expanded the applications of 3-Fluoro-4-iodobenzoic acid. A breakthrough published in Angewandte Chemie (2023) presented a novel catalytic system that enables direct functionalization of the aromatic ring, opening new possibilities for structure-activity relationship studies. This development is particularly significant for medicinal chemists seeking to optimize drug candidates.

Looking forward, researchers anticipate that 3-Fluoro-4-iodobenzoic acid will play an increasingly important role in fragment-based drug discovery. Its well-defined physicochemical properties and the ability to serve as a molecular scaffold make it ideal for this approach. Several ongoing studies are exploring its use in targeting protein-protein interactions, a challenging yet promising area in drug development.

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