Cas no 217951-45-6 (6-Chloro-4,5-difluoro-3H-1,3-benzodiazole)

6-Chloro-4,5-difluoro-3H-1,3-benzodiazole is a fluorinated benzodiazole derivative with notable reactivity due to its halogen-substituted structure. The presence of chloro and difluoro substituents at the 6, 4, and 5 positions enhances its utility as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its electron-withdrawing groups facilitate nucleophilic aromatic substitution reactions, enabling precise functionalization. The compound’s stability under standard conditions and compatibility with various reaction conditions make it a valuable building block for heterocyclic chemistry. Its structural features also contribute to potential applications in materials science, particularly in the design of fluorinated aromatic systems.
6-Chloro-4,5-difluoro-3H-1,3-benzodiazole structure
217951-45-6 structure
Product Name:6-Chloro-4,5-difluoro-3H-1,3-benzodiazole
CAS No:217951-45-6
MF:C7H3ClF2N2
MW:188.561927080154
CID:243450
PubChem ID:18421970
Update Time:2025-06-09

6-Chloro-4,5-difluoro-3H-1,3-benzodiazole Chemical and Physical Properties

Names and Identifiers

    • 1H-Benzimidazole,5-chloro-6,7-difluoro-
    • 1H-Benzimidazole,6-chloro-4,5-difluoro- (9CI)
    • 217951-45-6
    • 6-chloro-4,5-difluoro-1H-benzimidazole
    • SCHEMBL6949666
    • 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole
    • Inchi: 1S/C7H3ClF2N2/c8-3-1-4-7(12-2-11-4)6(10)5(3)9/h1-2H,(H,11,12)
    • InChI Key: XDGXENBDHSXUGQ-UHFFFAOYSA-N
    • SMILES: ClC1C(=C(C2=C(C=1)NC=N2)F)F

Computed Properties

  • Exact Mass: 187.99539
  • Monoisotopic Mass: 187.995
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 181
  • 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: 28.7A^2
  • XLogP3: 2.3

Experimental Properties

  • PSA: 28.68

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Additional information on 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole

Comprehensive Analysis of 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole (CAS No. 217951-45-6)

The compound 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole (CAS No. 217951-45-6) is a fluorinated benzodiazole derivative that has garnered significant attention in pharmaceutical and agrochemical research. With its unique molecular structure featuring chloro and difluoro substitutions, this compound serves as a versatile intermediate in the synthesis of bioactive molecules. Researchers are increasingly exploring its potential applications in drug discovery, particularly in the development of kinase inhibitors and antimicrobial agents. The presence of halogen atoms enhances its reactivity, making it a valuable building block for heterocyclic chemistry.

In recent years, the demand for fluorinated compounds like 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole has surged due to their improved metabolic stability and bioavailability. This aligns with the growing trend in precision medicine and targeted therapy, where researchers seek compounds with optimized pharmacokinetic properties. The compound’s CAS No. 217951-45-6 is frequently searched in academic databases and chemical supplier catalogs, reflecting its relevance in modern synthetic chemistry. Its applications extend to materials science, where fluorinated benzodiazoles are used in organic electronics and light-emitting diodes (LEDs).

One of the most common queries related to 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole revolves around its synthetic routes and scalability. Industry professionals often seek efficient methods for large-scale production, emphasizing green chemistry principles to minimize environmental impact. Another hot topic is its role in catalysis, where it acts as a ligand or precursor for transition metal complexes. These complexes are pivotal in cross-coupling reactions, a cornerstone of modern organic synthesis.

The compound’s physicochemical properties, such as solubility and thermal stability, are also widely discussed. These characteristics are critical for formulators developing drug delivery systems or agrochemical formulations. For instance, its lipophilicity, influenced by the difluoro and chloro groups, makes it suitable for penetrating cell membranes, a desirable trait in bioactive molecules. Additionally, its stability under various pH conditions is a key consideration for formulation scientists.

From an SEO perspective, terms like "buy 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole" and "CAS 217951-45-6 supplier" are frequently searched, indicating commercial interest. To address this, suppliers often highlight purity grades, packaging options, and regulatory compliance (e.g., REACH, GMP) in their product listings. The compound’s niche applications in high-performance materials and bioconjugation further drive its market demand.

In conclusion, 6-Chloro-4,5-difluoro-3H-1,3-benzodiazole (CAS No. 217951-45-6) exemplifies the intersection of chemical innovation and industrial applicability. Its multifaceted roles in pharmaceuticals, agrochemicals, and advanced materials underscore its importance in contemporary research. As the scientific community continues to explore halogenated heterocycles, this compound remains a focal point for breakthroughs in synthetic methodology and applied chemistry.

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