Cas no 1263379-05-0 (5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde)

5,6-Difluoro-1H-1,3-benzodiazole-2-carbaldehyde is a fluorinated heterocyclic aldehyde with significant utility in pharmaceutical and materials chemistry. The presence of fluorine atoms at the 5- and 6-positions enhances its electron-withdrawing properties, making it a valuable intermediate for synthesizing bioactive compounds, particularly in the development of kinase inhibitors and fluorescent probes. The aldehyde functional group at the 2-position offers reactivity for further derivatization, enabling the formation of Schiff bases, hydrazones, or other conjugated systems. Its rigid benzodiazole core contributes to structural stability, while the fluorine substituents improve lipophilicity and metabolic stability, making it advantageous for drug discovery applications. This compound is typically handled under controlled conditions due to its sensitivity.
5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde structure
1263379-05-0 structure
Product Name:5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde
CAS No:1263379-05-0
MF:C8H4F2N2O
MW:182.126968383789
MDL:MFCD18432482
CID:2604443
PubChem ID:53408036
Update Time:2025-05-23

5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde Chemical and Physical Properties

Names and Identifiers

    • 5,6-Difluoro-1H-benzoimidazole-2-carbaldehyde
    • 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde
    • AKOS013084005
    • DTXSID501247143
    • 5,6-Difluoro-1H-benzo[d]imidazole-2-carbaldehyde
    • 5,6-difluoro-1H-benzimidazole-2-carbaldehyde
    • AT11600
    • 5,6-Difluoro-1H-benzimidazole-2-carboxaldehyde
    • CS-0341417
    • MFCD18432482
    • 1263379-05-0
    • SCHEMBL22656720
    • SB32548
    • MDL: MFCD18432482
    • Inchi: 1S/C8H4F2N2O/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-3H,(H,11,12)
    • InChI Key: AICAAERLDDWAQO-UHFFFAOYSA-N
    • SMILES: FC1C(=CC2=C(C=1)NC(C=O)=N2)F

Computed Properties

  • Exact Mass: 182.02916908g/mol
  • Monoisotopic Mass: 182.02916908g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 214
  • 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: 1.5
  • Topological Polar Surface Area: 45.8?2

Experimental Properties

  • Density: 1.6±0.1 g/cm3
  • Melting Point: NA
  • Boiling Point: 371.5±45.0 °C at 760 mmHg
  • Flash Point: 178.5±28.7 °C
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde Security Information

5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde Pricemore >>

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Additional information on 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde

Comprehensive Overview of 5,6-Difluoro-1H-1,3-Benzodiazole-2-Carbaldehyde (CAS No. 1263379-05-0)

5,6-Difluoro-1H-1,3-benzodiazole-2-carbaldehyde (CAS No. 1263379-05-0) is a fluorinated heterocyclic compound that has garnered significant attention in pharmaceutical and materials science research. This benzodiazole derivative is characterized by its unique molecular structure, featuring two fluorine atoms at the 5- and 6-positions and an aldehyde functional group at the 2-position. The presence of fluorine atoms enhances its electronic properties, making it a valuable intermediate in the synthesis of bioactive molecules and advanced materials.

In recent years, the demand for fluorinated organic compounds has surged due to their applications in drug discovery and agrochemical development. Researchers are particularly interested in 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde because of its potential role in modulating biological activity. Fluorination often improves metabolic stability and bioavailability, which are critical factors in the design of new therapeutics. This compound is frequently explored in the context of kinase inhibitors and GPCR-targeted drugs, aligning with current trends in precision medicine.

The synthesis of CAS No. 1263379-05-0 involves multi-step organic reactions, including halogenation and formylation processes. Its purity and stability are rigorously tested using advanced analytical techniques such as HPLC, NMR spectroscopy, and mass spectrometry. These quality control measures ensure its suitability for high-value applications, particularly in medicinal chemistry and material science. The compound’s compatibility with cross-coupling reactions further expands its utility in constructing complex molecular architectures.

From an industrial perspective, 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde is often discussed in forums and publications focusing on green chemistry and sustainable synthesis. Environmental concerns have driven innovations in catalytic methods and solvent-free reactions, reducing the ecological footprint of producing such specialized chemicals. This aligns with the broader industry shift toward ESG (Environmental, Social, and Governance) compliance, a topic frequently searched by professionals in the chemical sector.

Another area of interest is the compound’s potential in optoelectronic materials. Fluorinated benzodiazoles are known for their electron-withdrawing properties, which are advantageous in designing organic light-emitting diodes (OLEDs) and photovoltaic cells. As renewable energy technologies gain traction, researchers are investigating how CAS No. 1263379-05-0 can contribute to more efficient energy conversion systems. This intersection of chemistry and energy science is a hot topic in academic and industrial circles.

Safety and handling protocols for 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde emphasize standard laboratory practices, including the use of personal protective equipment (PPE) and proper ventilation. While the compound is not classified as hazardous under most regulatory frameworks, its reactivity requires careful management. Detailed material safety data sheets (MSDS) are available for users, addressing common queries about storage conditions and compatibility.

In summary, 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde (CAS No. 1263379-05-0) is a versatile and strategically important compound with applications spanning pharmaceuticals, materials science, and green chemistry. Its unique structural features and functional groups make it a focal point for innovation, particularly in areas aligned with global trends such as sustainability and advanced materials. As research continues to uncover new uses for this molecule, its relevance in both academic and industrial settings is expected to grow.

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