Cas no 1266728-50-0 (5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid)

5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid is a halogenated benzoic acid derivative featuring a bromo substituent at the 5-position and a trifluoromethyl group at the 3-position, along with a methyl group at the 2-position. This compound is valued for its structural versatility in organic synthesis, particularly in pharmaceutical and agrochemical applications. The presence of both bromine and trifluoromethyl groups enhances its reactivity, making it a useful intermediate for cross-coupling reactions and further functionalization. Its high purity and stability under standard conditions ensure consistent performance in research and industrial processes. The compound is typically handled under controlled conditions due to its potential sensitivity to moisture and light.
5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid structure
1266728-50-0 structure
Product Name:5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CAS No:1266728-50-0
MF:C9H6BrF3O2
MW:283.041952610016
MDL:MFCD27942784
CID:4785549
Update Time:2025-06-14

5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
    • Benzoicacid,5-bromo-2-methyl-3-(trifluoromethyl)-
    • 5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid
    • MDL: MFCD27942784
    • Inchi: 1S/C9H6BrF3O2/c1-4-6(8(14)15)2-5(10)3-7(4)9(11,12)13/h2-3H,1H3,(H,14,15)
    • InChI Key: SGADSZSKAOKZIQ-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C(=O)O)C(C)=C(C(F)(F)F)C=1

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 254
  • XLogP3: 3.4
  • Topological Polar Surface Area: 37.3

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5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid Related Literature

Additional information on 5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid

Comprehensive Overview of 5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid (CAS No. 1266728-50-0)

5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid (CAS No. 1266728-50-0) is a high-value aromatic carboxylic acid derivative widely utilized in pharmaceutical intermediates, agrochemical synthesis, and advanced material research. Its unique structural features—combining a bromine substituent, methyl group, and trifluoromethyl moiety—make it a versatile building block for designing bioactive molecules. With increasing demand for fluorinated compounds in drug discovery (a trending topic in 2024), this compound has gained attention for its potential in modulating lipophilicity and metabolic stability, critical factors in modern small-molecule drug development.

Researchers frequently search for "synthesis of 5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid" or "CAS 1266728-50-0 applications," reflecting its industrial relevance. The compound’s electron-withdrawing trifluoromethyl group enhances reactivity in cross-coupling reactions, a hot topic in catalytic chemistry. Recent studies highlight its role in creating protease inhibitors and kinase-targeting agents, aligning with the pharmaceutical industry’s focus on targeted therapies. Analytical methods like HPLC purification and NMR characterization are essential for quality control, as emphasized in peer-reviewed journals.

From an SEO perspective, long-tail keywords such as "buy 5-Bromo-2-methyl-3-(trifluoromethyl)benzoic acid high purity" or "1266728-50-0 solubility data" are frequently queried, indicating market needs. The compound’s crystalline form and storage stability are also practical concerns for end-users. Environmentally friendly synthetic routes (e.g., flow chemistry) are emerging as a sustainable alternative, addressing the growing demand for green chemistry solutions—a major discussion point in 2024’s scientific community.

In material science, CAS 1266728-50-0 serves as a precursor for liquid crystal materials and organic electronic components, leveraging its planar aromatic core and halogenated functionality. Patent analyses reveal its use in OLED formulations, connecting it to the booming display technology sector. For laboratory safety, proper handling of its powder form (using PPE) is recommended, though it’s not classified under hazardous categories.

The compound’s structure-activity relationship (SAR) is another research hotspot, particularly in medicinal chemistry optimization. Its logP value and hydrogen bonding capacity are frequently calculated parameters in in silico drug design workflows. Suppliers often highlight batch-to-batch consistency and regulatory compliance (e.g., REACH, GMP) to meet industry standards—a key consideration for B2B buyers.

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