Cas no 864825-81-0 (4-Bromo-3,5-dimethylbenzamide)

4-Bromo-3,5-dimethylbenzamide structure
4-Bromo-3,5-dimethylbenzamide structure
Product Name:4-Bromo-3,5-dimethylbenzamide
CAS No:864825-81-0
MF:C9H10BrNO
MW:228.08580160141
MDL:MFCD07369913
CID:69085
PubChem ID:25417812
Update Time:2025-07-21

4-Bromo-3,5-dimethylbenzamide Chemical and Physical Properties

Names and Identifiers

    • 4-Bromo-3,5-dimethylbenzamide
    • 4-Bromo-3,5-dimethyl-benzamide
    • MFCD07369913
    • 4-Bromo-3 pound not5-dimethyl-benzamide
    • Benzamide, 4-bromo-3,5-dimethyl-
    • AS-36787
    • AC-9211
    • AKOS015920482
    • 4-Bromo-3,5-dimethyl-benzamide, AldrichCPR
    • CS-0172050
    • J-514708
    • 864825-81-0
    • FT-0630238
    • SCHEMBL1505378
    • ATWMWAQQPBRPCA-UHFFFAOYSA-N
    • DTXSID10649626
    • DB-076662
    • MDL: MFCD07369913
    • Inchi: 1S/C9H10BrNO/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H2,11,12)
    • InChI Key: ATWMWAQQPBRPCA-UHFFFAOYSA-N
    • SMILES: BrC1C(C)=CC(C(N)=O)=CC=1C

Computed Properties

  • Exact Mass: 226.995
  • Monoisotopic Mass: 226.995
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 171
  • 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: 43.1A^2
  • XLogP3: 2.2

Experimental Properties

  • Color/Form: White to Yellow Solid
  • Density: 1.454
  • Boiling Point: 261.1°C at 760 mmHg
  • Flash Point: 111.7°C
  • Refractive Index: 1.584
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

4-Bromo-3,5-dimethylbenzamide Security Information

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Additional information on 4-Bromo-3,5-dimethylbenzamide

Comprehensive Overview of 4-Bromo-3,5-dimethylbenzamide (CAS No. 864825-81-0): Properties, Applications, and Industry Insights

4-Bromo-3,5-dimethylbenzamide (CAS No. 864825-81-0) is a specialized organic compound widely recognized for its role in pharmaceutical and agrochemical research. This brominated aromatic amide derivative features a unique molecular structure, combining a bromine substituent with two methyl groups at the 3- and 5-positions of the benzene ring. Its high purity and structural versatility make it a valuable intermediate in synthetic chemistry, particularly in the development of bioactive molecules.

The compound's CAS No. 864825-81-0 is frequently searched in scientific databases, reflecting its growing relevance in drug discovery and material science. Researchers are particularly interested in its potential applications as a building block for kinase inhibitors and other small-molecule therapeutics. Recent studies highlight its utility in optimizing ADMET properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) of lead compounds, a critical focus area in modern pharmaceutical R&D.

From a synthetic perspective, 4-Bromo-3,5-dimethylbenzamide offers distinct advantages due to its electron-withdrawing bromine atom and sterically accessible amide group. These features enable diverse cross-coupling reactions, including Buchwald-Hartwig amination and Suzuki-Miyaura coupling, which are pivotal in constructing complex molecular architectures. The compound's crystalline solid form at room temperature and moderate solubility in polar organic solvents further enhance its handling characteristics in laboratory settings.

Industry trends indicate rising demand for halogenated benzamide derivatives, driven by their utility in crop protection chemicals and veterinary pharmaceuticals. The 3,5-dimethyl substitution pattern in particular confers enhanced metabolic stability, making CAS 864825-81-0 a strategic intermediate for developing longer-lasting agrochemicals. Regulatory agencies' increasing emphasis on green chemistry has also spurred innovation in sustainable synthesis routes for such compounds.

Quality control parameters for 4-Bromo-3,5-dimethylbenzamide typically include HPLC purity (>98%), residual solvent analysis, and heavy metal screening to meet pharmaceutical-grade standards. Advanced characterization techniques like NMR spectroscopy and mass spectrometry are routinely employed to verify structural integrity. Storage recommendations generally suggest ambient temperature conditions in light-resistant containers to maintain stability.

Emerging applications in electronic materials have expanded the compound's relevance beyond life sciences. Its aromatic core and polar functional groups show promise in designing organic semiconductors and liquid crystal displays (LCDs). This interdisciplinary potential aligns with current market interests in multifunctional materials for flexible electronics and energy storage solutions.

Safety assessments of 864825-81-0 emphasize standard laboratory precautions including PPE compliance and proper ventilation. While not classified as hazardous under standard protocols, material safety data sheets (MSDS) recommend avoiding prolonged skin contact and inhalation of dust. Disposal should follow institutional guidelines for halogenated organic waste to ensure environmental protection.

The global market for brominated aromatic compounds is projected to grow at a CAGR of 5-7% through 2030, with 4-Bromo-3,5-dimethylbenzamide positioned as a niche but strategically important product. Custom synthesis services and contract research organizations (CROs) are increasingly offering this compound in both milligram-to-kilogram quantities to support diverse R&D needs. Patent analysis reveals steady innovation activity around derivatives of this scaffold, particularly in oncological targets and anti-inflammatory agents.

For researchers sourcing CAS 864825-81-0, critical considerations include supplier reliability, batch-to-batch consistency, and technical documentation quality. Leading manufacturers typically provide comprehensive certificates of analysis (CoA) and process validation data. The compound's pricing reflects its specialty chemical status, with academic and bulk purchase discounts commonly available through established distributors.

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