Cas no 18645-89-1 (4-fluoro-2-methyl-1H-1,3-benzodiazole)

4-Fluoro-2-methyl-1H-1,3-benzodiazole is a fluorinated benzodiazole derivative characterized by its unique heterocyclic structure, incorporating both nitrogen and fluorine substituents. This compound is of interest in pharmaceutical and agrochemical research due to its potential as a building block for bioactive molecules. The presence of the fluorine atom enhances metabolic stability and lipophilicity, while the methyl group at the 2-position can influence steric and electronic properties. Its rigid benzodiazole core offers versatility in synthetic applications, particularly in the development of inhibitors or fluorescent probes. The compound is typically handled under controlled conditions due to its sensitivity. High-purity grades are available for research purposes.
4-fluoro-2-methyl-1H-1,3-benzodiazole structure
18645-89-1 structure
Product Name:4-fluoro-2-methyl-1H-1,3-benzodiazole
CAS No:18645-89-1
MF:C8H7FN2
MW:150.152984857559
CID:139125
PubChem ID:14800484
Update Time:2025-06-07

4-fluoro-2-methyl-1H-1,3-benzodiazole Chemical and Physical Properties

Names and Identifiers

    • 1H-BENZIMIDAZOLE, 4-FLUORO-2-METHYL-
    • 1H-Benzimidazole,7-fluoro-2-methyl-
    • 4-fluoro-2-methyl-1H-Benzimidazole
    • 1H-Benzimidazole,4-fluoro-2-methyl-(9CI)
    • 4-Fluor-2-methyl-benzimidazol
    • 4-fluoro-2-methylbenzimidazole
    • 4-Fluoro-2-methyl-1H-benzo[d]imidazole
    • Z1898799515
    • AKOS006228541
    • SCHEMBL1902643
    • 18645-89-1
    • DPTKIOOAVCOXBE-UHFFFAOYSA-N
    • EN300-137671
    • 4-fluoro-2-methyl-1H-1,3-benzodiazole
    • FT-0740869
    • G52524
    • DB-065566
    • Inchi: 1S/C8H7FN2/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,1H3,(H,10,11)
    • InChI Key: DPTKIOOAVCOXBE-UHFFFAOYSA-N
    • SMILES: FC1=CC=CC2=C1N=C(C)N2

Computed Properties

  • Exact Mass: 150.05900
  • Monoisotopic Mass: 150.05932639g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 151
  • 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: 1.9
  • Topological Polar Surface Area: 28.7?2

Experimental Properties

  • Density: 1.299
  • Boiling Point: 343.6 °C at 760 mmHg
  • Flash Point: 161.6 °C
  • PSA: 28.68000
  • LogP: 2.01040

4-fluoro-2-methyl-1H-1,3-benzodiazole 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%

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Additional information on 4-fluoro-2-methyl-1H-1,3-benzodiazole

Comprehensive Overview of 4-Fluoro-2-methyl-1H-1,3-benzodiazole (CAS No. 18645-89-1): Properties, Applications, and Industry Insights

4-Fluoro-2-methyl-1H-1,3-benzodiazole (CAS No. 18645-89-1) is a fluorinated heterocyclic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its unique structural properties. The presence of both a fluoro substituent and a methyl group on the benzodiazole ring enhances its reactivity and bioavailability, making it a valuable intermediate in synthetic chemistry. Researchers and industry professionals frequently search for terms like "4-Fluoro-2-methyl-1H-1,3-benzodiazole synthesis", "CAS 18645-89-1 applications", and "benzodiazole derivatives in drug discovery", reflecting the compound's growing relevance.

The molecular structure of 4-Fluoro-2-methyl-1H-1,3-benzodiazole features a fused benzene and diazole ring system, which contributes to its stability and versatility. This scaffold is particularly attractive for designing small-molecule inhibitors and fluorescent probes, aligning with current trends in precision medicine and diagnostic imaging. Recent studies highlight its potential in modulating enzyme activity and protein-protein interactions, addressing common search queries such as "how does fluorination affect benzodiazole reactivity?" and "role of benzodiazoles in cancer therapy".

From an industrial perspective, CAS 18645-89-1 is often utilized in the development of high-performance materials and specialty chemicals. Its electron-withdrawing fluoro group improves thermal stability, making it suitable for applications in organic electronics and catalysis. Manufacturers increasingly seek information on "scalable synthesis of fluorinated benzodiazoles" and "green chemistry approaches for 18645-89-1", emphasizing the demand for sustainable production methods.

Analytical characterization of 4-Fluoro-2-methyl-1H-1,3-benzodiazole typically involves advanced techniques such as NMR spectroscopy, HPLC-MS, and X-ray crystallography. These methods confirm the compound's purity and structural integrity, critical for regulatory compliance in pharmaceutical formulations. Popular technical questions include "NMR peaks for 4-Fluoro-2-methyl-1H-1,3-benzodiazole" and "HPLC separation conditions for CAS 18645-89-1", underscoring the need for detailed analytical protocols.

Emerging applications of this compound extend to bioconjugation and proteomics research, where its benzodiazole core serves as a linker for biomolecule labeling. This aligns with the rising interest in "click chemistry compatible fluorophores" and "site-specific protein modification"—topics frequently explored in academic forums and patent literature. The compound's adaptability to photoaffinity labeling further expands its utility in target identification studies.

In summary, 4-Fluoro-2-methyl-1H-1,3-benzodiazole (CAS No. 18645-89-1) represents a multifaceted building block with broad implications across life sciences and material engineering. Its synergy with contemporary research themes—such as fragment-based drug design and functionalized heterocycles—positions it as a compound of enduring scientific and commercial interest.

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