Cas no 54629-13-9 (2-(4-Fluorophenoxy)nicotinic acid)

2-(4-Fluorophenoxy)nicotinic acid is a fluorinated aromatic compound featuring a nicotinic acid core substituted with a 4-fluorophenoxy group. This structure imparts unique physicochemical properties, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. The presence of both the carboxylic acid and fluorinated aromatic moieties enhances its reactivity, facilitating further derivatization for targeted applications. Its high purity and stability under standard conditions ensure consistent performance in coupling reactions and other synthetic processes. The compound is particularly useful in the development of bioactive molecules, where the fluorine substituent can influence binding affinity and metabolic stability. Suitable for research and industrial-scale applications, it offers versatility in heterocyclic chemistry.
2-(4-Fluorophenoxy)nicotinic acid structure
54629-13-9 structure
Product Name:2-(4-Fluorophenoxy)nicotinic acid
CAS No:54629-13-9
MF:C12H8FNO3
MW:233.195226669312
MDL:MFCD00833409
CID:56625
PubChem ID:605123
Update Time:2025-10-21

2-(4-Fluorophenoxy)nicotinic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(4-Fluorophenoxy)nicotinic acid
    • 2-(4-fluorophenoxy)pyridine-3-carboxylic acid
    • AC1LCQWJ
    • AC1Q73PC
    • ACMC-1AKQK
    • Maybridge1_000048
    • MixCom1_000092
    • PubChem16292
    • SBB028563
    • AKOS000138092
    • SR-01000524635-1
    • CS-0319842
    • DTXSID50345514
    • 2-(4-Fluoro-phenoxy)-nicotinic acid
    • MFCD00833409
    • 2-[4-fluoro-phenoxy]-nicotinic acid
    • Oprea1_612919
    • 54629-13-9
    • SR-01000524635
    • AS-61591
    • SCHEMBL2779361
    • 2-(4-fluorophenoxy)-3-pyridinecarboxylic acid
    • A830274
    • FT-0608643
    • 2-(4-Fluorophenoxy)pyridine-3-carboxylic acid, 3-Carboxy-2-(4-fluorophenoxy)pyridine, 1-[(3-Carboxypyridin-2-yl)oxy]-4-fluorobenzene
    • AG-205/12192085
    • 2-(4-FLUOROPHENOXY)NICOTINICACID
    • MDL: MFCD00833409
    • Inchi: 1S/C12H8FNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
    • InChI Key: SDZUYDOXBXHDCE-UHFFFAOYSA-N
    • SMILES: FC1C=CC(=CC=1)OC1C(C(=O)O)=CC=CN=1

Computed Properties

  • Exact Mass: 233.04900
  • Monoisotopic Mass: 233.049
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 267
  • 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
  • Topological Polar Surface Area: 59.4A^2
  • XLogP3: 2.3

Experimental Properties

  • Color/Form: No data available
  • Density: 1.4±0.1 g/cm3
  • Melting Point: 187 °C
  • Boiling Point: 365.2±37.0 °C at 760 mmHg
  • Flash Point: 174.7±26.5 °C
  • PSA: 59.42000
  • LogP: 2.71120
  • Vapor Pressure: 0.0±0.9 mmHg at 25°C

2-(4-Fluorophenoxy)nicotinic acid Security Information

2-(4-Fluorophenoxy)nicotinic acid Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 2-(4-Fluorophenoxy)nicotinic acid

Comprehensive Overview of 2-(4-Fluorophenoxy)nicotinic acid (CAS No. 54629-13-9): Properties, Applications, and Industry Insights

2-(4-Fluorophenoxy)nicotinic acid (CAS No. 54629-13-9) is a specialized organic compound with a molecular formula of C12H8FNO3. This compound belongs to the class of nicotinic acid derivatives, which are widely studied for their potential applications in pharmaceuticals, agrochemicals, and material science. The presence of both a fluorophenoxy group and a nicotinic acid moiety in its structure makes it a versatile intermediate for synthetic chemistry. Researchers and industry professionals often search for terms like "2-(4-Fluorophenoxy)nicotinic acid synthesis", "CAS 54629-13-9 applications", and "fluorophenoxy derivatives in drug discovery", reflecting its growing relevance in modern chemistry.

The compound's unique structure contributes to its physicochemical properties, including a moderate solubility in polar organic solvents and a melting point range of 160–165°C. Its fluorine-substituted aromatic ring enhances its stability and bioavailability, making it a candidate for medicinal chemistry applications. Recent trends in drug development highlight the demand for fluorinated building blocks, as they often improve metabolic stability and binding affinity. Searches for "fluorine in pharmaceuticals 2024" or "nicotinic acid derivatives in CNS drugs" align with the interest in this compound's potential.

In agrochemical research, 2-(4-Fluorophenoxy)nicotinic acid is explored as a precursor for herbicides and plant growth regulators. The fluorophenoxy group is known to influence the activity of auxin-like compounds, a topic frequently queried as "fluorophenoxy herbicides mechanism". Environmental concerns have also driven searches for "biodegradable fluorinated agrochemicals", positioning this compound as a subject of sustainable chemistry discussions.

From a synthetic perspective, the compound is typically prepared via Pd-catalyzed cross-coupling or nucleophilic aromatic substitution reactions, with researchers often searching for "optimized synthesis of nicotinic acid derivatives". Its purity (>98%) is critical for high-yield downstream applications, as reflected in queries like "HPLC analysis of fluorophenoxy compounds". Analytical techniques such as NMR, LC-MS, and FTIR are routinely employed for characterization.

The compound's safety profile is another hot topic, with searches for "54629-13-9 safety data sheet" and "fluorophenoxy compound toxicity studies". While not classified as hazardous under standard regulations, proper handling protocols are emphasized in industrial settings. This aligns with the broader trend of "green chemistry in fluorine compound synthesis", a highly searched term in 2024.

Market analysts note increasing demand for 2-(4-Fluorophenoxy)nicotinic acid in Asia-Pacific regions, particularly for pharmaceutical intermediates. Queries like "CAS 54629-13-9 suppliers China" and "fluorophenoxy compound price trends" reflect commercial interest. The compound's patent landscape is also dynamic, with searches for "nicotinic acid derivative patents 2024" indicating competitive R&D activity.

In material science, the compound's potential as a ligand for metal-organic frameworks (MOFs) has gained attention, coinciding with searches for "fluorinated MOF precursors". Its ability to coordinate with transition metals while maintaining thermal stability makes it valuable for gas storage applications, a subject trending under "advanced materials for carbon capture".

For researchers exploring structure-activity relationships (SAR), the compound serves as a model for studying "electronic effects of fluorine in heterocycles"—a frequently published topic. Computational chemistry searches like "DFT studies on fluorophenoxy compounds" further demonstrate its theoretical importance. The rise of AI-assisted drug discovery has also increased interest in such structurally diverse building blocks.

Quality control remains paramount, with industry standards requiring rigorous testing for residual solvents and heavy metals (searches for "ICH guidelines for fluorinated APIs"). The compound's shelf life and storage conditions (typically 2–8°C under inert atmosphere) are practical concerns reflected in queries like "long-term stability of nicotinic acid derivatives".

Emerging applications in PET radiopharmaceuticals have sparked searches for "fluorine-18 labeled nicotinic analogs", while its potential in ionic liquid synthesis connects to queries about "task-specific fluorinated ionic liquids". These diverse applications underscore why 2-(4-Fluorophenoxy)nicotinic acid remains a compound of significant interdisciplinary interest in 2024.

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