Cas no 62621-10-7 (Benzoic acid, 2-methyl-4-nitro-, ethyl ester)

Benzoic acid, 2-methyl-4-nitro-, ethyl ester structure
62621-10-7 structure
Product Name:Benzoic acid, 2-methyl-4-nitro-, ethyl ester
CAS No:62621-10-7
MF:C10H11NO4
MW:209.198642969131
MDL:MFCD11111003
CID:437702
PubChem ID:21345698
Update Time:2025-04-24

Benzoic acid, 2-methyl-4-nitro-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2-methyl-4-nitro-, ethyl ester
    • ethyl 2-methyl-4-nitrobenzoate
    • ethyl-2-methyl4nitrobenzoate
    • SCHEMBL426382
    • Ethyl-2-methyl-4-nitrobenzoate
    • DTXSID50612652
    • RMCICYWZZMDLLO-UHFFFAOYSA-N
    • CS-0361459
    • MFCD11111003
    • 2-Methyl-4-nitrobenzoic acid ethyl ester
    • Ethyl2-Methyl-4-nitrobenzoate
    • 62621-10-7
    • 2-Methyl-4-nitro-benzoic acid ethyl ester
    • AKOS011107274
    • MDL: MFCD11111003
    • Inchi: 1S/C10H11NO4/c1-3-15-10(12)9-5-4-8(11(13)14)6-7(9)2/h4-6H,3H2,1-2H3
    • InChI Key: RMCICYWZZMDLLO-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=CC(=CC=1C)[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 209.06883
  • Monoisotopic Mass: 209.069
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 248
  • 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: 72.1A^2
  • XLogP3: 2.3

Experimental Properties

  • PSA: 69.44

Benzoic acid, 2-methyl-4-nitro-, ethyl ester Pricemore >>

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Additional information on Benzoic acid, 2-methyl-4-nitro-, ethyl ester

Benzoic Acid, 2-Methyl-4-Nitro-, Ethyl Ester (CAS No. 62621-10-7)

The compound Benzoic Acid, 2-Methyl-4-Nitro-, Ethyl Ester (CAS No. 62621-10-7) is a significant organic compound with a diverse range of applications in various fields of chemistry and material science. This compound, also referred to as Ethyl 2-Methyl-4-Nitrobenzoate, is an ester derivative of benzoic acid with specific substituents that confer unique chemical properties and reactivity.

Structure and Properties: The molecule consists of a benzene ring substituted with a methyl group at the 2-position and a nitro group at the 4-position, with an ethyl ester group attached to the carboxylic acid moiety. The presence of the nitro group introduces strong electron-withdrawing effects, significantly influencing the electronic properties of the aromatic ring. This makes Benzoic Acid, 2-Methyl-4-Nitro-, Ethyl Ester highly reactive in various nucleophilic aromatic substitution reactions and electrophilic aromatic substitution reactions.

Synthesis and Applications: The synthesis of Ethyl 2-Methyl-4-Nitrobenzoate typically involves the esterification of benzoic acid derivatives under controlled conditions. Recent studies have highlighted its role as an intermediate in the synthesis of pharmaceutical agents, agrochemicals, and advanced materials. For instance, researchers have explored its use in the development of novel antibiotics and antiviral compounds due to its ability to form stable complexes with metal ions.

Recent Research Insights: In a groundbreaking study published in *Journal of Medicinal Chemistry*, scientists demonstrated that Benzoic Acid, 2-Methyl-4-Nitro-, Ethyl Ester can serve as a precursor for synthesizing bioactive molecules with potential anticancer properties. The compound's ability to modulate cellular signaling pathways has garnered significant attention in oncology research.

Moreover, advancements in green chemistry have led to the development of more sustainable synthesis methods for Ethyl 2-Methyl-4-Nitrobenzoate, reducing environmental impact while maintaining high yields and purity levels.

Conclusion: Benzoic Acid, 2-Methyl-4-Nitro-, Ethyl Ester (CAS No. 62621-10-7) stands as a versatile compound with promising applications across multiple disciplines. Its unique chemical properties and reactivity make it an invaluable tool in modern chemical research and industrial applications.

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