Cas no 35302-72-8 (2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one)

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one structure
35302-72-8 structure
Product Name:2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one
CAS No:35302-72-8
MF:C6H4Cl3NO
MW:212.461058616638
MDL:MFCD00128757
CID:89143
PubChem ID:321487
Update Time:2025-07-22

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one Chemical and Physical Properties

Names and Identifiers

    • 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone
    • 2-Trichloroacetylpyrrole
    • 2-(Trichloroacetyl)pyrrole
    • 2-(Trichloroacetyl)p
    • (R)-(-)-TetrahydrofurfurylaMine
    • 2,2,2-trichloro-1-pyrrol-2-ylethan-1-one
    • 2-pyrrolyltrichloromethyl ketone
    • 2-trichloroacetyl-1H-pyrrole
    • pyrrol-2-yl trichloromethyl ketone
    • pyrrole-2-trichloracetone
    • NSC 272669
    • 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethan-1-one
    • 2-(trichloroacetyl)-1h-pyrrole
    • Ethanone, 2,2,2-trichloro-1-(1H-pyrrol-2-yl)-
    • 2,2,2-trichloro-1-(1h-pyrrol-2-yl)-ethanone
    • NSC272669
    • trichloroacetyl pyrrole
    • 2-trichloracetyl pyrrole
    • 2-trichloroacetyl pyrrole
    • 2-Trichloroacetylpyrrolidine
    • 2-(trichlor
    • 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one
    • MDL: MFCD00128757
    • Inchi: 1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
    • InChI Key: BBFDGMDENAEMKF-UHFFFAOYSA-N
    • SMILES: ClC(C(C1=CC=CN1)=O)(Cl)Cl

Computed Properties

  • Exact Mass: 210.93600
  • Monoisotopic Mass: 210.936
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 166
  • 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: 5
  • XLogP3: 2.8
  • Topological Polar Surface Area: 32.9

Experimental Properties

  • Color/Form: crystal
  • Density: 1.591
  • Melting Point: 72-74?°C (lit.)
  • Boiling Point: 285 oC
  • Flash Point: 126 oC
  • Refractive Index: 1.592
  • PSA: 32.86000
  • LogP: 2.56760
  • Solubility: Not determined

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one Security Information

  • Symbol: GHS07
  • Prompt:dangerous
  • Signal Word:Warning
  • Hazard Statement: H315,H319,H335
  • Warning Statement: P261,P305+P351+P338
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: S26-S36
  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT
  • PackingGroup:III
  • Storage Condition:Sealed in dry,2-8°C
  • Risk Phrases:R36/37/38

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one 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%

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one Pricemore >>

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2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one Related Literature

Additional information on 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one

Introduction to 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one (CAS No. 35302-72-8) and Its Emerging Applications in Chemical Biology

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one, identified by the chemical abstracts service number 35302-72-8, is a significant compound in the realm of chemical biology and pharmaceutical research. This organochlorine derivative features a unique structural motif comprising a trichloromethyl group and a pyrrole moiety, which endows it with distinctive reactivity and biological potential. The compound has garnered attention due to its role as a key intermediate in synthesizing bioactive molecules, particularly in the development of novel therapeutic agents.

The trichloromethyl functionality in 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one is highly electrophilic, making it a versatile building block for constructing complex scaffolds. This property has been exploited in medicinal chemistry to develop molecules with enhanced binding affinity and selectivity. Recent studies have highlighted its utility in generating derivatives with potential applications in treating neurological disorders, cancer, and infectious diseases. The pyrrole ring, on the other hand, is known for its ability to interact with biological targets such as enzymes and receptors, further enhancing the compound's pharmacological relevance.

In the context of modern drug discovery, the integration of computational chemistry and high-throughput screening has accelerated the identification of promising candidates. Researchers have leveraged the structural features of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one to design libraries of compounds for virtual screening. This approach has led to the discovery of several novel analogs with improved pharmacokinetic profiles. For instance, modifications of the trichloromethyl group have been explored to enhance metabolic stability while maintaining biological activity.

One of the most compelling aspects of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one is its role as a precursor in synthesizing heterocyclic compounds. Heterocycles are ubiquitous in biologically active molecules, and their structural diversity often correlates with therapeutic efficacy. The compound's ability to serve as a scaffold for constructing nitrogen-containing heterocycles has opened new avenues for drug development. For example, recent research has demonstrated its utility in generating pyrrolopyrimidines and pyrazolopyrimidines, which are known for their anti-inflammatory and antiviral properties.

The synthesis of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one itself is an intriguing challenge due to the presence of multiple reactive sites. Traditional synthetic routes often involve multi-step processes that require careful optimization to achieve high yields and purity. However, advances in catalytic methods have enabled more efficient synthesis strategies. For instance, transition metal-catalyzed cross-coupling reactions have been employed to construct the carbon-carbon bonds essential for the compound's structure. These methods not only improve efficiency but also reduce waste generation, aligning with green chemistry principles.

From a biological perspective, the interaction between trichloro-substituted ketones and biological targets has been extensively studied. The electrophilic nature of the trichloromethyl group allows for covalent bonding with nucleophiles such as cysteine residues in proteins. This property has been exploited in designing probes for protein targeting and drug delivery systems. Additionally, the pyrrole moiety can engage in hydrogen bonding and π-stacking interactions with biological macromolecules, influencing binding affinity and specificity.

The growing interest in 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one is also driven by its potential applications in material science. Beyond pharmaceuticals, this compound has been explored as a precursor for organic electronic materials due to its ability to form stable radicals upon reduction. These radicals can be used to create conductive polymers and organic semiconductors with applications in flexible electronics and energy storage devices.

In conclusion, 35302-72-8, as an identifier for this remarkable compound, 35302–72–8, continues to be a cornerstone in chemical biology research. Its unique structural features make it an invaluable tool for synthesizing bioactive molecules with diverse therapeutic applications. As research progresses, 35302–72–8, will undoubtedly play an even greater role in advancing our understanding of disease mechanisms and developing innovative treatments.

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