Cas no 1024605-95-5 (Methyl 2-hydroxy-6-(trifluoromethyl)benzoate)

Methyl 2-hydroxy-6-(trifluoromethyl)benzoate is a fluorinated aromatic ester with a molecular formula of C9H7F3O3. This compound features a hydroxyl group and a trifluoromethyl group ortho to the ester functionality, imparting unique reactivity and stability. The trifluoromethyl group enhances lipophilicity and electron-withdrawing properties, making it valuable in pharmaceutical and agrochemical synthesis. The hydroxyl group allows for further functionalization, enabling its use as a versatile intermediate. Its well-defined structure and high purity make it suitable for precision applications in organic synthesis and material science. The compound is typically handled under standard laboratory conditions, with stability under inert atmospheres.
Methyl 2-hydroxy-6-(trifluoromethyl)benzoate structure
1024605-95-5 structure
Product Name:Methyl 2-hydroxy-6-(trifluoromethyl)benzoate
CAS No:1024605-95-5
MF:C9H7F3O3
MW:220.145293474197
CID:2864999
PubChem ID:91619241
Update Time:2025-07-22

Methyl 2-hydroxy-6-(trifluoromethyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • methyl 2-hydroxy-6-(trifluoromethyl)benzoate
    • 2-hydroxy-6-trifluoromethylbenzoic acid methyl ester
    • Methyl 2-hydroxy-6-(trifluoromethyl)benzoate
    • Inchi: 1S/C9H7F3O3/c1-15-8(14)7-5(9(10,11)12)3-2-4-6(7)13/h2-4,13H,1H3
    • InChI Key: GZORLGIQLIGJHI-UHFFFAOYSA-N
    • SMILES: FC(C1C=CC=C(C=1C(=O)OC)O)(F)F

Computed Properties

  • Exact Mass: 220.034729g/mol
  • Monoisotopic Mass: 220.034729g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 239
  • 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
  • Molecular Weight: 220.14g/mol
  • XLogP3: 2.9
  • Topological Polar Surface Area: 46.5

Methyl 2-hydroxy-6-(trifluoromethyl)benzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A014003634-250mg
Methyl 2-hydroxy-6-(trifluoromethyl)benzoate
1024605-95-5 97%
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$475.20 2023-09-04
Alichem
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Methyl 2-hydroxy-6-(trifluoromethyl)benzoate
1024605-95-5 97%
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1024605-95-5 97%
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Additional information on Methyl 2-hydroxy-6-(trifluoromethyl)benzoate

Methyl 2-hydroxy-6-(trifluoromethyl)benzoate (CAS No. 1024605-95-5): A Comprehensive Overview

Methyl 2-hydroxy-6-(trifluoromethyl)benzoate, identified by the CAS number 1024605-95-5, is a compound of significant interest in various fields, including pharmaceuticals, agrochemicals, and materials science. This compound is characterized by its unique structure, which includes a benzoate backbone substituted with a hydroxyl group at the 2-position and a trifluoromethyl group at the 6-position. The trifluoromethyl group imparts distinctive electronic and steric properties, making this compound a valuable building block in organic synthesis.

The synthesis of Methyl 2-hydroxy-6-(trifluoromethyl)benzoate typically involves multi-step processes, often starting from aromatic precursors. Recent advancements in catalytic methods have enabled more efficient and selective syntheses, reducing production costs and environmental impact. For instance, the use of palladium-catalyzed cross-coupling reactions has been reported to facilitate the introduction of the trifluoromethyl group with high precision.

In terms of applications, Methyl 2-hydroxy-6-(trifluoromethyl)benzoate has shown promise in drug discovery programs targeting various diseases. Its hydroxyl group provides opportunities for bioisosteric replacements, while the trifluoromethyl group enhances lipophilicity and metabolic stability—key attributes for drug candidates. Recent studies have highlighted its potential as a lead compound in anti-inflammatory and anticancer drug development.

The physical and chemical properties of Methyl 2-hydroxy-6-(trifluoromethyl)benzoate are well-documented. Its melting point is approximately 110°C, and it exhibits moderate solubility in common organic solvents such as dichloromethane and ethyl acetate. The presence of electron-withdrawing groups like the trifluoromethyl group significantly influences its reactivity in various chemical transformations.

From an environmental perspective, the degradation pathways of Methyl 2-hydroxy-6-(trifluoromethyl)benzoate have been studied to assess its ecological impact. Research indicates that under aerobic conditions, the compound undergoes microbial degradation, albeit at a slower rate compared to simpler aromatic compounds. This information is crucial for risk assessment and sustainable chemical management practices.

In conclusion, Methyl 2-hydroxy-6-(trifluoromethyl)benzoate (CAS No. 1024605-95-5) stands out as a versatile compound with diverse applications across multiple disciplines. Its unique structure, coupled with recent advancements in synthesis and application techniques, positions it as a key player in modern chemical research and development.

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