Cas no 1261892-86-7 (3-Fluoro-4-(4-methoxyphenyl)benzoic acid)

3-Fluoro-4-(4-methoxyphenyl)benzoic acid is a fluorinated aromatic carboxylic acid derivative featuring a methoxyphenyl substituent. This compound is of interest in pharmaceutical and agrochemical research due to its structural versatility, serving as a key intermediate in the synthesis of biologically active molecules. The presence of both fluorine and methoxy groups enhances its reactivity and potential for selective functionalization, making it valuable in medicinal chemistry for drug discovery. Its benzoic acid core allows for further derivatization, while the electron-donating methoxy group and electron-withdrawing fluorine contribute to tunable electronic properties. The compound exhibits stability under standard conditions, facilitating handling and storage in laboratory settings.
3-Fluoro-4-(4-methoxyphenyl)benzoic acid structure
1261892-86-7 structure
Product Name:3-Fluoro-4-(4-methoxyphenyl)benzoic acid
CAS No:1261892-86-7
MF:C14H11FO3
MW:246.233747720718
MDL:MFCD16509411
CID:1039067
Update Time:2025-11-01

3-Fluoro-4-(4-methoxyphenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Fluoro-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid
    • 3-fluoro-4-(4-methoxyphenyl)benzoic acid
    • 3-Fluoro-4-(4-methoxyphenyl)benzoic acid
    • MDL: MFCD16509411
    • Inchi: 1S/C14H11FO3/c1-18-11-5-2-9(3-6-11)12-7-4-10(14(16)17)8-13(12)15/h2-8H,1H3,(H,16,17)
    • InChI Key: QKIRDCPNZXELCV-UHFFFAOYSA-N
    • SMILES: FC1C=C(C(=O)O)C=CC=1C1C=CC(=CC=1)OC

Computed Properties

  • Exact Mass: 246.06900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3

Experimental Properties

  • PSA: 46.53000
  • LogP: 3.19950

3-Fluoro-4-(4-methoxyphenyl)benzoic acid Customs Data

  • HS CODE:2922299090
  • Customs Data:

    China Customs Code:

    2922299090

    Overview:

    2922299090. Other amino groups(naphthol\phenol)And ether\Esters [including their salts, Except those containing more than one oxygen-containing group]. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Summary:

    2922299090. other amino-naphthols and other amino-phenols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 3-Fluoro-4-(4-methoxyphenyl)benzoic acid

3-Fluoro-4-(4-methoxyphenyl)benzoic Acid: A Comprehensive Overview

3-Fluoro-4-(4-methoxyphenyl)benzoic acid (CAS No. 1261892-86-7) is a structurally unique organic compound that has garnered significant attention in the fields of pharmaceutical chemistry, materials science, and environmental chemistry. This compound, characterized by its benzoic acid backbone with a fluoro substituent at the 3-position and a methoxyphenyl group at the 4-position, exhibits intriguing chemical properties and potential applications. Recent advancements in synthetic methodologies and computational modeling have further elucidated its structural dynamics and functional versatility.

The synthesis of 3-fluoro-4-(4-methoxyphenyl)benzoic acid involves a multi-step process that typically begins with the preparation of the corresponding benzene derivative. Researchers have employed various strategies, including Friedel-Crafts acylation and Suzuki coupling reactions, to achieve high yields and purity. The incorporation of the fluoro group at the meta position introduces electronic effects that influence the compound's reactivity and stability. Recent studies have highlighted the importance of precise control over reaction conditions to minimize side reactions and optimize product quality.

From a chemical standpoint, 3-fluoro-4-(4-methoxyphenyl)benzoic acid demonstrates remarkable thermal stability and solubility properties. Its ability to form stable salts with various cations makes it a promising candidate for drug delivery systems. Moreover, the compound's methoxyphenyl group contributes to its aromaticity and enhances its interaction with biological systems. Computational studies using density functional theory (DFT) have provided deeper insights into its electronic structure, revealing that the fluoro substituent significantly alters the compound's π-electron distribution.

In terms of applications, 3-fluoro-4-(4-methoxyphenyl)benzoic acid has shown potential in the development of novel pharmaceutical agents. Its structure lends itself well to bioisosteric replacements, enabling researchers to design drugs with improved pharmacokinetic profiles. For instance, recent research has explored its use as a scaffold for anti-inflammatory and anticancer agents. Additionally, its ability to act as a chiral auxiliary in asymmetric synthesis has opened new avenues in stereochemistry.

The environmental impact of 3-fluoro-4-(4-methoxyphenyl)benzoic acid is another area of growing interest. Studies have investigated its biodegradation pathways under various environmental conditions, with findings suggesting that it undergoes rapid microbial degradation in aqueous environments. This makes it a more eco-friendly alternative to traditional organic compounds in certain industrial applications.

Recent advancements in analytical techniques, such as high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) spectroscopy, have enabled precise characterization of 3-fluoro-4-(4-methoxyphenyl)benzoic acid at the molecular level. These tools have been instrumental in confirming the compound's structure and elucidating its dynamic behavior in different chemical environments.

In conclusion, 3-fluoro-4-(4-methoxyphenyl)benzoic acid (CAS No. 1261892-86-7) stands out as a versatile compound with diverse applications across multiple disciplines. Its unique chemical properties, combined with recent research breakthroughs, position it as a valuable asset in both academic and industrial settings. As ongoing studies continue to uncover new facets of its behavior, this compound is poised to play an increasingly significant role in advancing modern chemistry.

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