Cas no 1261914-25-3 (5-Fluoro-3-(2-methylphenyl)benzoic acid)

5-Fluoro-3-(2-methylphenyl)benzoic acid is a fluorinated aromatic carboxylic acid derivative with a substituted phenyl ring, offering versatility in synthetic organic chemistry. Its structural features, including the fluorine atom and methylphenyl group, make it a valuable intermediate for pharmaceutical and agrochemical applications. The fluorine substitution enhances metabolic stability and binding affinity in target molecules, while the benzoic acid moiety allows for further functionalization via esterification or amidation. This compound is particularly useful in the development of bioactive compounds, where its unique electronic and steric properties can influence reactivity and selectivity. High purity and consistent quality ensure reliable performance in research and industrial processes.
5-Fluoro-3-(2-methylphenyl)benzoic acid structure
1261914-25-3 structure
Product Name:5-Fluoro-3-(2-methylphenyl)benzoic acid
CAS No:1261914-25-3
MF:C14H11FO2
MW:230.234347581863
MDL:MFCD18318914
CID:1039030
Update Time:2025-06-10

5-Fluoro-3-(2-methylphenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Fluoro-2'-methyl-[1,1'-biphenyl]-3-carboxylic acid
    • 3-fluoro-5-(2-methylphenyl)benzoic acid
    • 5-Fluoro-3-(2-methylphenyl)benzoic acid
    • MDL: MFCD18318914
    • Inchi: 1S/C14H11FO2/c1-9-4-2-3-5-13(9)10-6-11(14(16)17)8-12(15)7-10/h2-8H,1H3,(H,16,17)
    • InChI Key: BMSGVSRYBFYKKS-UHFFFAOYSA-N
    • SMILES: FC1C=C(C(=O)O)C=C(C=1)C1C=CC=CC=1C

Computed Properties

  • Exact Mass: 230.07400
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2

Experimental Properties

  • PSA: 37.30000
  • LogP: 3.49930

5-Fluoro-3-(2-methylphenyl)benzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Additional information on 5-Fluoro-3-(2-methylphenyl)benzoic acid

Comprehensive Overview of 5-Fluoro-3-(2-methylphenyl)benzoic acid (CAS No. 1261914-25-3): Properties, Applications, and Industry Insights

5-Fluoro-3-(2-methylphenyl)benzoic acid (CAS No. 1261914-25-3) is a fluorinated aromatic carboxylic acid derivative with significant relevance in pharmaceutical and agrochemical research. This compound, characterized by its fluorine-substituted benzene ring and 2-methylphenyl moiety, has garnered attention due to its unique structural features and potential applications in drug discovery. The presence of both fluoro and methyl groups enhances its metabolic stability and lipophilicity, making it a valuable intermediate in medicinal chemistry.

In recent years, the demand for fluorinated organic compounds like 5-Fluoro-3-(2-methylphenyl)benzoic acid has surged, driven by trends in precision medicine and sustainable agrochemicals. Researchers frequently search for "fluoro benzoic acid derivatives" or "CAS 1261914-25-3 applications" to explore its role in kinase inhibitor synthesis or crop protection formulations. The compound's hydrogen-bonding capacity and steric effects from the ortho-methyl group contribute to its selective interactions with biological targets.

The synthesis of 5-Fluoro-3-(2-methylphenyl)benzoic acid typically involves palladium-catalyzed cross-coupling reactions, a topic frequently queried in organic chemistry forums. Analytical techniques such as HPLC purity analysis (often searched alongside "CAS 1261914-25-3 characterization") confirm its >98% purity for research use. Its crystalline form and solubility profile in DMSO (dimethyl sulfoxide) make it suitable for high-throughput screening assays, aligning with industry needs for fragment-based drug design.

Environmental and regulatory considerations are increasingly shaping discussions around compounds like 5-Fluoro-3-(2-methylphenyl)benzoic acid. Searches for "green chemistry fluorination" and "REACH compliance benzoic acids" reflect this trend. The compound's low ecotoxicity profile (as per OECD 201 guidelines) and biodegradability potential position it favorably compared to persistent halogenated analogs. These attributes meet the growing demand for sustainable chemical building blocks in API (active pharmaceutical ingredient) development.

From a commercial perspective, CAS 1261914-25-3 is cataloged by major fine chemical suppliers as a research-grade intermediate. Market analyses show rising interest in "custom fluorination services" and "benzoic acid scale-up synthesis," indicating its industrial relevance. The compound's patent landscape reveals applications in non-steroidal anti-inflammatory drug (NSAID) analogs and herbicide safeners, areas where fluorine incorporation improves efficacy.

Advanced research directions for 5-Fluoro-3-(2-methylphenyl)benzoic acid include its potential in metal-organic frameworks (MOFs) for gas storage – a hot topic in materials science queries. Its rigid biphenyl-like structure and carboxylic acid functionality enable coordination with transition metals, a property explored in "porous material design" studies. Such interdisciplinary applications demonstrate how traditional pharmaceutical intermediates gain new roles in emerging technologies.

Quality control protocols for CAS 1261914-25-3 emphasize residual solvent analysis (per ICH Q3C guidelines) and genotoxic impurity screening, addressing key concerns in "pharmaceutical impurity control" searches. The compound's storage stability under nitrogen atmosphere and handling precautions (e.g., PPE requirements) are frequently documented in material safety data sheets, ensuring compliance with laboratory safety standards worldwide.

In conclusion, 5-Fluoro-3-(2-methylphenyl)benzoic acid represents a versatile scaffold bridging multiple scientific domains. Its combination of fluorine chemistry, aromatic stacking potential, and carboxylic acid reactivity continues to inspire innovations across drug discovery, materials engineering, and green chemistry – making CAS No. 1261914-25-3 a compound of enduring scientific and industrial value.

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