Cas no 1214324-11-4 (Methyl 2-bromo-6-(trifluoromethyl)benzoate)

Methyl 2-bromo-6-(trifluoromethyl)benzoate is a versatile aromatic ester featuring both bromo and trifluoromethyl functional groups, making it a valuable intermediate in organic synthesis. The bromine substituent facilitates further functionalization via cross-coupling reactions, while the electron-withdrawing trifluoromethyl group enhances reactivity in electrophilic substitutions. This compound is particularly useful in pharmaceutical and agrochemical research, where its structural motifs are often incorporated into bioactive molecules. Its stability under standard conditions and compatibility with common reagents ensure reliable performance in multistep syntheses. The ester group also allows for straightforward hydrolysis or transesterification, enabling diverse downstream modifications.
Methyl 2-bromo-6-(trifluoromethyl)benzoate structure
1214324-11-4 structure
Product Name:Methyl 2-bromo-6-(trifluoromethyl)benzoate
CAS No:1214324-11-4
MF:C9H6BrF3O2
MW:283.041952610016
MDL:MFCD14697996
CID:2092966
PubChem ID:46311085
Update Time:2025-06-08

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

Names and Identifiers

    • Methyl 2-bromo-6-(trifluoromethyl)benzoate
    • Benzoic acid, 2-bromo-6-(trifluoromethyl)-, methyl ester
    • METHYL 2-BROMO-6-TRIFLUOROMETHYLBENZOATE
    • methyl2-bromo-6-(trifluoromethyl)benzoate
    • MFCD14697996
    • CQAHAANYLBWFOP-UHFFFAOYSA-N
    • AS-46043
    • 1214324-11-4
    • DTXSID60673198
    • CS-0442608
    • CL8530
    • AKOS024258489
    • MDL: MFCD14697996
    • Inchi: 1S/C9H6BrF3O2/c1-15-8(14)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3
    • InChI Key: CQAHAANYLBWFOP-UHFFFAOYSA-N
    • SMILES: BrC1=CC=CC(C(F)(F)F)=C1C(=O)OC

Computed Properties

  • Exact Mass: 281.95033g/mol
  • Monoisotopic Mass: 281.95033g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 242
  • 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: 3.4
  • Topological Polar Surface Area: 26.3?2

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Additional information on Methyl 2-bromo-6-(trifluoromethyl)benzoate

Methyl 2-bromo-6-(trifluoromethyl)benzoate (CAS No. 1214324-11-4): A Versatile Intermediate in Modern Pharmaceutical Synthesis

Methyl 2-bromo-6-(trifluoromethyl)benzoate (CAS No. 1214324-11-4) is a highly valuable compound in the realm of pharmaceutical synthesis, characterized by its unique structural properties and broad applicability in drug development. This compound, featuring a bromine substituent at the second position and a trifluoromethyl group at the sixth position of the benzoate backbone, has garnered significant attention due to its role as a key intermediate in the synthesis of various bioactive molecules.

The structural motif of Methyl 2-bromo-6-(trifluoromethyl)benzoate imparts distinct chemical functionalities that make it an attractive building block for medicinal chemists. The presence of the bromine atom allows for further modifications via cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings, enabling the introduction of diverse aryl or heteroaryl groups. Concurrently, the trifluoromethyl group enhances lipophilicity and metabolic stability, which are critical factors in optimizing drug-like properties.

In recent years, Methyl 2-bromo-6-(trifluoromethyl)benzoate has been extensively utilized in the development of novel therapeutic agents. For instance, its incorporation into kinase inhibitors has shown promise in targeting various cancers by modulating intracellular signaling pathways. The compound’s ability to serve as a precursor for constructing complex scaffolds has been leveraged in the design of small-molecule drugs that exhibit high selectivity and efficacy.

The pharmaceutical industry has also explored the use of Methyl 2-bromo-6-(trifluoromethyl)benzoate in the synthesis of antiviral and anti-inflammatory agents. Its structural features contribute to enhanced binding affinity to biological targets, making it a valuable candidate for drug discovery programs. Furthermore, research indicates that derivatives of this compound exhibit potent activity against resistant strains of pathogens, underscoring its significance in addressing emerging therapeutic challenges.

The synthesis of Methyl 2-bromo-6-(trifluoromethyl)benzoate typically involves multi-step organic transformations, starting from commercially available benzoic acid derivatives. Advanced synthetic methodologies, including halogenation and trifluoromethylation reactions, are employed to introduce the desired substituents with high precision. These synthetic strategies ensure high yields and purity, which are essential for pharmaceutical applications where impurities can compromise safety and efficacy.

The versatility of Methyl 2-bromo-6-(trifluoromethyl)benzoate extends beyond its role as an intermediate; it also serves as a model compound for studying electronic effects and steric influences on molecular reactivity. Researchers utilize computational chemistry tools to predict how modifications at the benzoate core can influence pharmacokinetic properties, such as solubility and bioavailability. Such studies contribute to the growing body of knowledge that aids in rational drug design.

In conclusion, Methyl 2-bromo-6-(trifluoromethyl)benzoate (CAS No. 1214324-11-4) represents a cornerstone in modern pharmaceutical synthesis. Its unique structural features and broad applicability make it indispensable in drug discovery and development. As research continues to uncover new therapeutic applications, this compound will undoubtedly remain at the forefront of medicinal chemistry innovation.

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