Cas no 222541-76-6 (4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride)

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride is a versatile acyl chloride derivative featuring a 1,2,4-oxadiazole heterocycle. Its key structural advantage lies in the reactive benzoyl chloride group, enabling efficient acylation reactions, while the 5-methyl-1,2,4-oxadiazole moiety contributes to stability and potential bioactivity. This compound is particularly useful in pharmaceutical and agrochemical synthesis, serving as an intermediate for amide or ester formation. The oxadiazole ring enhances metabolic stability in derived compounds, making it valuable in drug discovery. Handling requires standard precautions for acyl chlorides, including moisture-free conditions. Its balanced reactivity and structural features make it a practical choice for targeted organic synthesis applications.
4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride structure
222541-76-6 structure
Product Name:4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride
CAS No:222541-76-6
MF:C10H7ClN2O2
MW:222.627781152725
MDL:MFCD07368530
CID:244372
PubChem ID:7164588
Update Time:2025-10-29

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride Chemical and Physical Properties

Names and Identifiers

    • Benzoyl chloride,4-(5-methyl-1,2,4-oxadiazol-3-yl)-
    • 4-(5-Methyl-[1,2,4]oxadiazol-3-yl)-benzoyl chloride
    • 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride
    • 4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzoyl chloride
    • AC1OGC29
    • AG-E-62649
    • CC34802
    • CTK4E9015
    • RP05260
    • SBB096377
    • AS-0157
    • J-513596
    • SCHEMBL1021042
    • XIA54176
    • AKOS027380729
    • SMBDBBBBXFXBSK-UHFFFAOYSA-N
    • AC5640
    • 222541-76-6
    • SY251345
    • MFCD07368530
    • DTXSID60428185
    • 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoylchloride
    • 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride
    • MDL: MFCD07368530
    • Inchi: 1S/C10H7ClN2O2/c1-6-12-10(13-15-6)8-4-2-7(3-5-8)9(11)14/h2-5H,1H3
    • InChI Key: SMBDBBBBXFXBSK-UHFFFAOYSA-N
    • SMILES: ClC(C1C=CC(=CC=1)C1=NOC(C)=N1)=O

Computed Properties

  • Exact Mass: 222.02000
  • Monoisotopic Mass: 222.0196052g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 242
  • 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: 2.9
  • Topological Polar Surface Area: 56?2

Experimental Properties

  • Density: 1.335
  • Melting Point: 112 °C
  • Boiling Point: 361.4°Cat760mmHg
  • Flash Point: 172.4°C
  • Refractive Index: 1.566
  • PSA: 55.99000
  • LogP: 2.42400

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride Security Information

  • Hazard Statement: Corrosive
  • Hazardous Material Identification: C
  • Storage Condition:(BD90910)

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. 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

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride Pricemore >>

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Additional information on 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl Chloride

4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride: A Comprehensive Overview

The compound 4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride, identified by the CAS number 222541-76-6, is a significant molecule in the field of organic chemistry. This compound is characterized by its unique structure, which combines a benzoyl chloride group with a substituted oxadiazole ring. The oxadiazole moiety, specifically the 1,2,4-isomer with a methyl substituent at the 5-position, adds distinctive electronic and structural properties to the molecule. Recent studies have highlighted its potential applications in drug discovery and material science.

The synthesis of 4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride involves a multi-step process that typically begins with the preparation of the oxadiazole derivative. Researchers have employed various methodologies to optimize the synthesis pathway, ensuring high yield and purity. The use of transition metal catalysts and microwave-assisted synthesis has been reported to significantly enhance the efficiency of this process. These advancements have made the compound more accessible for further research and development.

In terms of chemical properties, benzoyl chloride derivatives are known for their reactivity due to the electrophilic nature of the carbonyl group. The presence of the oxadiazole ring in this compound introduces additional functional groups that can participate in various chemical reactions. For instance, the nitrogen atoms within the oxadiazole ring can act as nucleophilic sites or contribute to hydrogen bonding interactions. This dual functionality makes 4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride a versatile building block in organic synthesis.

Recent studies have explored the biological activity of this compound. In pharmacological research, it has been investigated as a potential lead molecule for anti-inflammatory and anticancer agents. The oxadiazole ring has been shown to exhibit significant bioactivity in various assays, suggesting its role as a bioisostere in drug design. Additionally, computational studies have provided insights into its interaction with target proteins at the molecular level.

In material science applications, benzoyl chloride-based compounds are being explored for their potential in polymer synthesis and as precursors for advanced materials. The incorporation of oxadiazole groups into polymer backbones has been shown to enhance thermal stability and mechanical properties. These findings underscore the importance of understanding the structure-property relationships in such compounds.

The environmental impact of synthesizing and using 4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride has also come under scrutiny. Researchers are increasingly focusing on developing sustainable synthetic routes that minimize waste and reduce energy consumption. Green chemistry principles are being integrated into these processes to ensure eco-friendly production methods.

In conclusion, 4-(5-Methyl-1,2,4-Oxadiazol-3-yl)Benzoyl Chloride stands out as a multifaceted compound with promising applications across diverse fields. Its unique chemical structure and reactivity make it an invaluable tool for researchers in organic chemistry and related disciplines. As ongoing studies continue to uncover new insights into its properties and applications, this compound is poised to play an even more significant role in scientific advancements.

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