Cas no 178747-79-0 (Methyl 2-Fluoro-6-methoxybenzoate)

Methyl 2-Fluoro-6-methoxybenzoate is a fluorinated aromatic ester with applications in pharmaceutical and agrochemical synthesis. Its key structural features include a methoxy group at the 6-position and a fluorine substituent at the 2-position of the benzoate ring, enhancing reactivity and selectivity in coupling reactions. The compound serves as a versatile intermediate for constructing complex molecules, particularly in medicinal chemistry, where fluorinated analogs are valued for their metabolic stability and bioavailability. Its ester functionality allows for further derivatization, while the electron-withdrawing fluorine atom influences regioselectivity in electrophilic substitutions. The product is typically supplied in high purity, ensuring consistent performance in synthetic applications.
Methyl 2-Fluoro-6-methoxybenzoate structure
178747-79-0 structure
Product Name:Methyl 2-Fluoro-6-methoxybenzoate
CAS No:178747-79-0
MF:C9H9FO3
MW:184.164366483688
MDL:MFCD03788537
CID:112963
PubChem ID:2779314
Update Time:2025-10-28

Methyl 2-Fluoro-6-methoxybenzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-fluoro-6-methoxy-, methyl ester
    • Methyl 2-fluoro-6-methoxybenzoate
    • 2-Fluoro-6-methoxybenzoic acid methyl ester
    • PC0870
    • RARECHEM AL BF 0857
    • Benzoic acid, 2-fluoro-6-Methoxy-, Methyl ester
    • WOKPPDUGASITJX-UHFFFAOYSA-N
    • MFCD03788537
    • FS-2353
    • 178747-79-0
    • FT-0729036
    • A856781
    • DTXSID60381382
    • CS-W017008
    • SCHEMBL3116291
    • AKOS005257851
    • methyl 2-fluoro-6-methoxybenzoate;2-fluoro-6-methoxybenzoic acid methyl ester;
    • DB-010433
    • Methyl 2-Fluoro-6-methoxybenzoate
    • MDL: MFCD03788537
    • Inchi: 1S/C9H9FO3/c1-12-7-5-3-4-6(10)8(7)9(11)13-2/h3-5H,1-2H3
    • InChI Key: WOKPPDUGASITJX-UHFFFAOYSA-N
    • SMILES: FC1=CC=CC(=C1C(=O)OC)OC

Computed Properties

  • Exact Mass: 184.05400
  • Monoisotopic Mass: 184.054
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 184
  • 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: 1.8
  • Topological Polar Surface Area: 35.5A^2

Experimental Properties

  • Density: 1.184±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 241.2±25.0 oC (760 Torr),
  • Flash Point: 96.9±18.1 oC,
  • Refractive Index: 1.5010
  • Solubility: Slightly soluble (2 g/l) (25 o C),
  • Water Partition Coefficient: Insoluble in water.
  • PSA: 35.53000
  • LogP: 1.62090

Methyl 2-Fluoro-6-methoxybenzoate Security Information

  • Hazard Statement: Irritant
  • Hazardous Material Identification: Xi

Methyl 2-Fluoro-6-methoxybenzoate Customs Data

  • HS CODE:2918990090
  • Customs Data:

    China Customs Code:

    2918990090

    Overview:

    2918990090. Other additional oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). 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

    Summary:

    2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on Methyl 2-Fluoro-6-methoxybenzoate

Methyl 2-Fluoro-6-methoxybenzoate (CAS No: 178747-79-0)

Methyl 2-Fluoro-6-methoxybenzoate, with the CAS number 178747-79-0, is a versatile organic compound that has garnered significant attention in the fields of pharmaceutical chemistry, material science, and organic synthesis. This compound is characterized by its unique structure, which includes a methyl ester group attached to a benzoate ring substituted with a fluoro and methoxy group at the 2 and 6 positions, respectively. The combination of these substituents imparts distinctive chemical properties, making it a valuable building block in various synthetic pathways.

Methyl 2-Fluoro-6-methoxybenzoate is widely recognized for its role in the synthesis of biologically active compounds. Recent studies have highlighted its potential as an intermediate in the development of novel pharmaceutical agents, particularly in the areas of anti-inflammatory and anti-cancer drug discovery. The fluoro group at the 2-position contributes to the compound's lipophilicity, enhancing its ability to cross biological membranes, while the methoxy group at the 6-position introduces electronic effects that can modulate the compound's reactivity and bioavailability.

The synthesis of Methyl 2-Fluoro-6-methoxybenzoate typically involves multi-step organic reactions, often starting from readily available aromatic precursors. One common approach involves the Friedel-Crafts acylation followed by esterification or methylation steps. Researchers have also explored alternative methods, such as microwave-assisted synthesis and catalytic processes, to optimize yield and purity. These advancements have significantly streamlined the production of this compound, making it more accessible for large-scale applications.

In terms of applications, Methyl 2-Fluoro-6-methoxybenzoate has found utility in diverse industries. In pharmaceuticals, it serves as a key intermediate in the synthesis of complex molecules with therapeutic potential. For instance, recent studies have demonstrated its role in the development of selective inhibitors for kinases involved in cancer progression. Additionally, this compound has been employed in agrochemical research to design novel pesticides with enhanced efficacy and reduced environmental impact.

The physical properties of Methyl 2-Fluoro-6-methoxybenzoate are well-documented, including its melting point, boiling point, and solubility characteristics. These properties are critical in determining its suitability for various synthetic transformations and industrial applications. For example, its high solubility in organic solvents facilitates its use in solution-phase reactions, while its thermal stability ensures compatibility with high-temperature processes.

From an environmental perspective, Methyl 2-Fluoro-6-methoxybenzoate has been evaluated for its biodegradability and ecological impact. Studies indicate that it undergoes efficient microbial degradation under aerobic conditions, minimizing its persistence in aquatic environments. This makes it a more sustainable choice compared to other synthetic intermediates that may pose long-term environmental risks.

In conclusion, Methyl 2-Fluoro-6-methoxybenzoate (CAS No: 178747-79-0) stands out as a pivotal compound in modern organic chemistry due to its unique structure and versatile applications. Its role as an intermediate in drug discovery and material science continues to expand with advancements in synthetic methodologies and an increased focus on sustainability. As research progresses, this compound is expected to unlock new possibilities across various industries, solidifying its position as a cornerstone in contemporary chemical innovation.

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