Cas no 185629-31-6 (methyl 3-fluoro-4-nitro-benzoate)

Methyl 3-fluoro-4-nitro-benzoate is a fluorinated aromatic ester with a nitro substituent, widely used as an intermediate in organic synthesis and pharmaceutical research. Its key advantages include high reactivity due to the electron-withdrawing effects of both the fluorine and nitro groups, facilitating nucleophilic substitution and other transformations. The compound's ester functionality enhances solubility in organic solvents, making it suitable for diverse reaction conditions. Its well-defined structure and stability under standard handling conditions ensure consistent performance in synthetic applications. This compound is particularly valuable in the development of agrochemicals, pharmaceuticals, and specialty chemicals, where precise functionalization is critical.
methyl 3-fluoro-4-nitro-benzoate structure
185629-31-6 structure
Product Name:methyl 3-fluoro-4-nitro-benzoate
CAS No:185629-31-6
MF:C8H6FNO4
MW:199.135945796967
MDL:MFCD08444027
CID:66281
PubChem ID:592761
Update Time:2025-08-04

methyl 3-fluoro-4-nitro-benzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-fluoro-4-nitrobenzoate
    • 3-fluoro-4-nitrobenzenecarboxylic acid
    • METHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE
    • Methyl 3-fluoro-4-nitrobenzoate,Methyl 3-fluoro-4-nitrobenzoate
    • 3-Fluoro-4-nitrobenzoic acid methyl ester
    • 2-Fluoro-4-(methoxycarbonyl)nitrobenzene
    • METHYL 3-FLUORO-4-NITROBENZENECARBOXYLAT
    • Methyl3-fluoro-4-nitrobenzoate98%
    • Methyl 3-fluoro-4-nitrobenzoate 98%
    • Methyl3-fluoro-4-nitrobenzenecarboxylate
    • FKMZNQQOPCCUTD-UHFFFAOYSA-N
    • Benzoic acid, 3-fluoro-4-nitro-, methyl ester
    • PubChem15965
    • KSC495E5T
    • methyl 3-fluro-4nitrobenzoate
    • methyl 3-fluoro-4-nitro-benzoate
    • Methyl 3-fluoro-4-nitrobenzoate #
    • CL4112
    • S
    • methyl 3-fluoro-4-nitrobenzenecarboxylate, AldrichCPR
    • FT-0648881
    • M04159
    • AM20061017
    • AC-7551
    • SCHEMBL13676425
    • MFCD08444027
    • 185629-31-6
    • CS-M0953
    • 3-Fluoro-4-nitro-benzoic acid methyl ester
    • SY007424
    • SCHEMBL5934
    • 3-fluoro-4 nitro benzoic acid methylester
    • DTXSID00343863
    • AKOS005072443
    • W-206335
    • EA-0714
    • EN300-130933
    • DB-014279
    • MDL: MFCD08444027
    • Inchi: 1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
    • InChI Key: FKMZNQQOPCCUTD-UHFFFAOYSA-N
    • SMILES: FC1C=C(C(=O)OC)C=CC=1[N+](=O)[O-]

Computed Properties

  • Exact Mass: 199.02800
  • Monoisotopic Mass: 199.02808583g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 240
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.2
  • Topological Polar Surface Area: 72.1

Experimental Properties

  • Color/Form: White to Yellow Solid
  • Density: 1.388
  • Melting Point: 53-55 °C
  • Boiling Point: 314.6°C at 760 mmHg
  • Flash Point: 144.1℃
  • PSA: 72.12000
  • LogP: 2.04370

methyl 3-fluoro-4-nitro-benzoate Security Information

methyl 3-fluoro-4-nitro-benzoate 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%

methyl 3-fluoro-4-nitro-benzoate Pricemore >>

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methyl 3-fluoro-4-nitro-benzoate Production Method

methyl 3-fluoro-4-nitro-benzoate Related Literature

Additional information on methyl 3-fluoro-4-nitro-benzoate

Methyl 3-Fluoro-4-Nitrobenzoate: A Comprehensive Overview

Methyl 3-fluoro-4-nitrobenzoate, also known by its CAS number 185629-31-6, is a versatile organic compound with significant applications in various fields. This compound, characterized by its unique chemical structure, has garnered attention in recent years due to its potential in pharmaceuticals, agrochemicals, and advanced materials. The molecule consists of a benzoate group substituted with a fluoro and nitro group at the 3 and 4 positions, respectively, making it a valuable intermediate in synthetic chemistry.

The synthesis of methyl 3-fluoro-4-nitrobenzoate typically involves multi-step processes that leverage modern synthetic methodologies. Recent advancements in catalytic systems and green chemistry have enabled more efficient and environmentally friendly routes for its production. For instance, researchers have explored the use of microwave-assisted synthesis to accelerate reaction times while minimizing energy consumption. Such innovations not only enhance the scalability of production but also align with global sustainability goals.

In terms of applications, methyl 3-fluoro-4-nitrobenzoate has shown promise in the development of novel pharmaceutical agents. Its structure provides a platform for further functionalization, allowing chemists to explore its potential as a precursor for bioactive compounds. For example, studies have demonstrated its utility in the synthesis of anti-inflammatory agents and antioxidants. The presence of both fluoro and nitro groups imparts unique electronic properties to the molecule, making it an attractive candidate for drug design.

Beyond pharmaceuticals, this compound has found applications in agrochemicals, particularly as an intermediate in the synthesis of herbicides and insecticides. The nitro group plays a crucial role in conferring selectivity against target pests while minimizing environmental impact. Recent research has focused on optimizing these compounds for enhanced efficacy and reduced toxicity, ensuring their compatibility with sustainable agricultural practices.

The chemical stability of methyl 3-fluoro-4-nitrobenzoate under various conditions is another area of interest. Studies have shown that the compound exhibits good thermal stability, making it suitable for high-temperature processes. Additionally, its solubility properties have been extensively characterized across different solvents, which is critical for its application in formulation development.

From a toxicological perspective, understanding the safety profile of methyl 3-fluoro-4-nitrobenzoate is essential for its responsible use. Recent toxicity studies have provided insights into its acute and chronic effects on various biological systems. These findings underscore the importance of adhering to safety guidelines during handling and storage to minimize potential risks.

In conclusion, methyl 3-fluoro-4-nitrobenzoate stands as a testament to the ingenuity of modern synthetic chemistry. Its diverse applications across multiple industries highlight its significance as a key intermediate compound. As research continues to uncover new potentials and optimize existing processes, this compound is poised to play an even greater role in advancing scientific and technological frontiers.

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