Cas no 1185306-82-4 (3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene)

3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene is a deuterated aromatic compound featuring selective isotopic labeling at the methyl and methoxy positions. The incorporation of deuterium (d6 and d3) enhances its utility in NMR spectroscopy and mass spectrometry, providing distinct spectral signatures for precise structural analysis. The bromine substituent offers a reactive site for further functionalization, making it valuable in synthetic chemistry, particularly in cross-coupling reactions and pharmaceutical intermediate synthesis. Its high isotopic purity and stability under standard conditions ensure reliable performance in research applications. This compound is particularly suited for mechanistic studies, isotope effects investigations, and tracer experiments in organic and medicinal chemistry.
3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene structure
1185306-82-4 structure
Product Name:3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene
CAS No:1185306-82-4
MF:C9H2D9BrO
MW:224.14
CID:5143203
PubChem ID:278654
Update Time:2025-11-02

3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene Chemical and Physical Properties

Names and Identifiers

    • 3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene
    • SY022626
    • 4-bromo-2,6-dimethyl-anisole
    • 2,6-dimethyl-4-bromo-methoxybenzene
    • 4-bro-mo-2,6-dimethyl anisole
    • 4-Bromo-2,6-dimethylanisole
    • B3016
    • BP-20267
    • DB-042914
    • 5-Bromo-2-methoxy-1,3-dimethylbenzene
    • MFCD00143259
    • EN300-21230
    • J-514619
    • 1185306-82-4
    • AKOS000121359
    • PS-7944
    • 3,5-dimethyl-4-methoxybromobenzene
    • NSC128395
    • SCHEMBL363341
    • NSC-128395
    • 2,6-dimethyl-4-bromoanisole
    • 4-Bromo-2,6-dimethylanisole, 97%
    • DTXSID50299144
    • 1-bromo-3,5-dimethyl-4-methoxybenzene
    • CS-W014901
    • 5-Bromo-2-methoxy-m-xylene
    • J-800233
    • 4-BROMO-2,6-DIMETHYL-METHOXYBENZENE
    • Benzene, 5-bromo-2-methoxy-1,3-dimethyl-
    • J-640232
    • 14804-38-7
    • Z104494704
    • Inchi： 1S/C9H11BrO/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-3H3/i1D3,2D3,3D3
    • InChI Key： MMARFGDTMJBIBK-GQALSZNTSA-N
    • SMILES： O(C1C(=CC(Br)=CC=1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 213.99933g/mol
  • Monoisotopic Mass: 213.99933g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 115
  • 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: 3.3
  • Topological Polar Surface Area: 9.2?2

3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
D890117-5mg
3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene
 1185306-82-4 95%
5mg
 ￥1,860.00 2022-01-12
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
D890117-25mg
3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene
 1185306-82-4 95%
25mg
 ￥6,180.00 2022-01-12

3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene Related Literature

Additional information on 3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene

Comprehensive Introduction to 3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene (CAS No. 1185306-82-4)

3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene (CAS No. 1185306-82-4) is a deuterated aromatic compound widely utilized in pharmaceutical research, agrochemical development, and material science. Its unique isotopic labeling (Dimethyl-d6 and methoxy-d3) enhances metabolic stability and traceability in deuterated drug discovery, making it a critical intermediate for isotope-labeled synthesis. The presence of a bromine substituent further enables cross-coupling reactions, aligning with the growing demand for Pd-catalyzed transformations in modern organic chemistry.

The compound’s structural features, including the deuterated methyl groups and bromo-aromatic core, cater to applications in NMR spectroscopy and mass spectrometry. Researchers leverage its isotopic purity (>98%) to study reaction mechanisms or quantify metabolites, addressing trending topics like precision medicine and sustainable chemistry. As the pharmaceutical industry shifts toward deuterium-enhanced drugs (e.g., Deutetrabenazine), 1185306-82-4 gains prominence as a scaffold for next-generation therapeutics.

From a synthetic perspective, 3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene serves as a versatile building block for C-H functionalization and heterocycle formation. Its compatibility with Suzuki-Miyaura and Buchwald-Hartwig couplings aligns with industry efforts to streamline green synthesis protocols. Recent publications highlight its role in designing fluorescent probes and OLED materials, reflecting interdisciplinary interest in optoelectronic applications.

Quality control of CAS 1185306-82-4 adheres to stringent GMP/ISO standards, ensuring reproducibility for high-throughput screening. Analytical data (e.g., HPLC, GC-MS) confirm its suitability for labeled compound libraries, a key resource for AI-driven drug design. Notably, its stability under ambient conditions simplifies storage, addressing logistical challenges in global supply chains.

Environmental and regulatory considerations further underscore its relevance. Unlike non-deuterated analogs, deuterated compounds often exhibit reduced toxicity profiles, aligning with REACH and FDA guidelines. This positions 1185306-82-4 as a sustainable alternative in catalysis and material engineering, topics frequently searched in academic databases and patent filings.

In summary, 3,5-(Dimethyl-d6)-4-(methoxy-d3)-bromobenzene bridges cutting-edge research and industrial applications. Its integration into deuterium chemistry and smart materials exemplifies innovation at the nexus of molecular design and technology convergence.

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