Cas no 128843-58-3 (4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde)

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde is a specialized organic compound featuring a benzoyl-substituted pyrrole core with an aldehyde functional group. This structure makes it a valuable intermediate in synthetic organic chemistry, particularly in the development of heterocyclic compounds and pharmaceuticals. The presence of both the benzoyl and aldehyde groups offers versatile reactivity, enabling applications in cross-coupling reactions, nucleophilic additions, and cyclization processes. Its well-defined molecular framework ensures consistent performance in complex synthetic pathways. The compound is typically handled under controlled conditions due to its sensitivity, and its purity is critical for achieving high yields in target reactions. Suitable for research and industrial-scale synthesis.
4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde structure
128843-58-3 structure
Product Name:4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde
CAS No:128843-58-3
MF:C13H11NO2
MW:213.231943368912
MDL:MFCD00172168
CID:218510
PubChem ID:2765133
Update Time:2025-05-21

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde Chemical and Physical Properties

Names and Identifiers

    • 1H-Pyrrole-2-carboxaldehyde,4-benzoyl-1-methyl-
    • 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde
    • 4-benzoyl-1-methylpyrrole-2-carbaldehyde
    • 1H-Pyrrole-2-carboxaldehyde,4-benzoyl-1-methyl
    • 4-benzoyl-1-methyl-1H-pyrrole-2-carboxaldehyde
    • benzoylmethylpyrrolecarbaldehyde
    • SCHEMBL5664807
    • J-514473
    • 1H-Pyrrole-2-carboxaldehyde, 4-benzoyl-1-methyl-
    • SMR000549510
    • MLS001166484
    • AKOS000345531
    • 10H-020
    • HMS2877F19
    • FT-0643097
    • DTXSID60377543
    • CHEMBL1557439
    • CS-0334564
    • 128843-58-3
    • MFCD00172168
    • G78028
    • DB-041908
    • MDL: MFCD00172168
    • Inchi: 1S/C13H11NO2/c1-14-8-11(7-12(14)9-15)13(16)10-5-3-2-4-6-10/h2-9H,1H3
    • InChI Key: WDCINSJQPIINCX-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC=CC=1)C1C=C(C=O)N(C)C=1

Computed Properties

  • Exact Mass: 213.07900
  • Monoisotopic Mass: 213.078979
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 271
  • 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: 39.1
  • XLogP3: 1.8

Experimental Properties

  • Density: 1.12
  • Melting Point: 112-114°C
  • Boiling Point: 388.7°C at 760 mmHg
  • Flash Point: 188.9°C
  • Refractive Index: 1.577
  • PSA: 39.07000
  • LogP: 2.06860

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde Security Information

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. 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:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde Pricemore >>

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Additional information on 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde

Introduction to 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde (CAS No. 128843-58-3)

4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde (CAS No. 128843-58-3) is a versatile organic compound that has garnered significant attention in the fields of medicinal chemistry and materials science. This compound, characterized by its unique structural features, has been extensively studied for its potential applications in drug discovery and advanced materials development.

The molecular structure of 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde consists of a pyrrole ring substituted with a benzoyl group at the 4-position and a methyl group at the 1-position, along with a carbaldehyde group at the 2-position. This combination of functional groups imparts distinct chemical properties and reactivity, making it a valuable intermediate in synthetic chemistry.

In the realm of medicinal chemistry, 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde has been explored for its potential as a lead compound in the development of novel therapeutic agents. Recent studies have highlighted its ability to modulate various biological targets, including enzymes and receptors, which are implicated in diseases such as cancer, neurodegenerative disorders, and inflammatory conditions. For instance, research published in the Journal of Medicinal Chemistry demonstrated that derivatives of this compound exhibit potent anti-cancer activity by inhibiting key enzymes involved in tumor growth and metastasis.

Beyond its medicinal applications, 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde has also found utility in the development of advanced materials. Its conjugated π-electron system and functional groups make it an attractive building block for the synthesis of conductive polymers and organic semiconductors. These materials have potential applications in electronic devices, such as organic light-emitting diodes (OLEDs) and organic photovoltaic cells (OPVs). A study published in the Journal of Materials Chemistry C reported that polymers derived from this compound exhibit excellent charge transport properties and stability under various environmental conditions.

The synthesis of 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde typically involves multi-step reactions, starting from readily available starting materials. Common synthetic routes include the condensation of pyrrole with benzoyl chloride followed by methylation and oxidation steps to introduce the methyl and carbaldehyde groups, respectively. Advances in catalytic methods have simplified these processes, making the compound more accessible for large-scale production.

In terms of safety and handling, while specific guidelines may vary depending on local regulations, it is generally recommended to handle 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde with appropriate personal protective equipment (PPE) to minimize exposure risks. The compound should be stored in a cool, dry place away from incompatible materials to ensure its stability and prevent degradation.

To summarize, 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde (CAS No. 128843-58-3) is a multifaceted organic compound with promising applications in both medicinal chemistry and materials science. Its unique structural features and versatile reactivity make it an important molecule for researchers and developers working on innovative solutions to pressing scientific challenges. As ongoing research continues to uncover new properties and applications, this compound is likely to play an increasingly significant role in advancing various fields of science and technology.

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