Cas no 1163287-01-1 (Methyl 4-fluoro-2-methyl-5-nitrobenzoate)

Methyl 4-fluoro-2-methyl-5-nitrobenzoate is a fluorinated aromatic ester with a nitro substituent, commonly utilized as an intermediate in organic synthesis and pharmaceutical research. Its distinct structure, featuring both electron-withdrawing (fluoro and nitro) and electron-donating (methyl ester) groups, makes it valuable for constructing complex molecules, particularly in medicinal chemistry for drug discovery. The compound's high purity and stability under standard conditions ensure reliable performance in reactions such as nucleophilic substitutions or reductions. Its well-defined reactivity profile allows for precise functionalization, making it a preferred choice for researchers developing bioactive compounds or fine-tuning molecular properties. The presence of fluorine enhances metabolic stability in derived pharmaceuticals.
Methyl 4-fluoro-2-methyl-5-nitrobenzoate structure
1163287-01-1 structure
Product Name:Methyl 4-fluoro-2-methyl-5-nitrobenzoate
CAS No:1163287-01-1
MF:C9H8FNO4
MW:213.162526130676
MDL:MFCD14581697
CID:1006076
PubChem ID:51342041
Update Time:2025-05-24

Methyl 4-fluoro-2-methyl-5-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-fluoro-2-methyl-5-nitrobenzoate
    • Methyl 4-fluoro-2-methy-5-nitrobenzoate
    • 4-Fluoro-2-methyl-5-nitrobenzoic acid methyl ester
    • AKOS015995475
    • Z1509527223
    • SCHEMBL471041
    • SY022962
    • CK1100
    • GS-5938
    • Methyl4-fluoro-2-methyl-5-nitrobenzoate
    • methyl 4-fluoro-2-methyl-5-nitrobenzoate;
    • DTXSID20679878
    • MFCD14581697
    • Benzoic acid, 4-fluoro-2-methyl-5-nitro-, methyl ester
    • DB-298008
    • CS-0061240
    • methyl 4-fluoro-2-methyl-5-nitro-benzoate
    • AMY41899
    • JUCFNZJKUATDQS-UHFFFAOYSA-N
    • 1163287-01-1
    • MDL: MFCD14581697
    • Inchi: 1S/C9H8FNO4/c1-5-3-7(10)8(11(13)14)4-6(5)9(12)15-2/h3-4H,1-2H3
    • InChI Key: JUCFNZJKUATDQS-UHFFFAOYSA-N
    • SMILES: FC1C(=CC(C(=O)OC)=C(C)C=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 213.04400
  • Monoisotopic Mass: 213.04373590g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 265
  • 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: 2.1
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • Density: 1.335
  • Melting Point: 74-76°C
  • PSA: 72.12000
  • LogP: 2.35210

Methyl 4-fluoro-2-methyl-5-nitrobenzoate Security Information

Methyl 4-fluoro-2-methyl-5-nitrobenzoate 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 4-fluoro-2-methyl-5-nitrobenzoate Pricemore >>

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Additional information on Methyl 4-fluoro-2-methyl-5-nitrobenzoate

Methyl 4-fluoro-2-methyl-5-nitrobenzoate: A Comprehensive Overview

Methyl 4-fluoro-2-methyl-5-nitrobenzoate, also known by its CAS number 1163287-01-1, is a compound of significant interest in the field of organic chemistry. This compound is a methyl ester derivative of 4-fluoro-2-methyl-5-nitrobenzoic acid, and its structure features a benzene ring substituted with a fluorine atom at the para position, a methyl group at the ortho position, and a nitro group at the meta position. The combination of these substituents makes this compound unique and versatile for various applications in both academic and industrial settings.

Recent studies have highlighted the potential of Methyl 4-fluoro-2-methyl-5-nitrobenzoate in drug discovery and development. The presence of the nitro group is particularly significant, as it can act as an electron-withdrawing group, influencing the electronic properties of the molecule. This makes it an attractive candidate for designing bioactive compounds with specific pharmacological profiles. For instance, researchers have explored its role in anti-inflammatory and anticancer drug design, where the nitro group can modulate the activity of key enzymes or receptors.

In addition to its pharmaceutical applications, Methyl 4-fluoro-2-methyl-5-nitrobenzoate has shown promise in materials science. Its ability to form stable ester linkages makes it a valuable precursor for synthesizing advanced materials such as polymers or nanoparticles. Recent advancements in green chemistry have also led to the exploration of this compound as a sustainable alternative in organic synthesis processes.

The synthesis of Methyl 4-fluoro-2-methyl-5-nitrobenzoate typically involves multi-step reactions, often starting from fluorobenzene derivatives. The introduction of the nitro group is a critical step and can be achieved through various methods, including nitration using mixed acids or electrophilic substitution reactions. The optimization of these reaction conditions has been a focus of recent research, aiming to improve yield and selectivity while minimizing environmental impact.

From an analytical standpoint, Methyl 4-fluoro-2-methyl-5-nitrobenzoate has been extensively studied using modern spectroscopic techniques such as NMR and IR spectroscopy. These studies have provided valuable insights into its molecular structure and stability under different conditions. Furthermore, computational chemistry approaches have been employed to predict its reactivity and interaction with biological systems, further enhancing our understanding of its potential applications.

In conclusion, Methyl 4-fluoro-2-methyl-5-nitrobenzoate is a multifaceted compound with diverse applications across various fields. Its unique structural features and reactivity make it an invaluable tool for researchers in organic chemistry, pharmacology, and materials science. As ongoing research continues to uncover new possibilities for this compound, its role in advancing scientific knowledge and technological innovation is expected to grow significantly.

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