Cas no 1261686-22-9 (6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid)

6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid is a fluorinated aromatic compound featuring a chloro-substituted benzoic acid core and a trifluoromethoxy phenyl moiety. This structure imparts unique physicochemical properties, including enhanced lipophilicity and metabolic stability, making it valuable in medicinal chemistry and agrochemical research. The trifluoromethoxy group contributes to electron-withdrawing effects, potentially improving binding affinity in target interactions. Its benzoic acid functionality allows for further derivatization, enabling applications in drug discovery and material science. The compound's well-defined synthetic route ensures high purity and reproducibility, supporting its use as a versatile intermediate in the development of bioactive molecules. Its stability under various conditions further enhances its utility in experimental and industrial settings.
6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid structure
1261686-22-9 structure
Product Name:6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid
CAS No:1261686-22-9
MF:C14H8ClF3O3
MW:316.659733772278
MDL:MFCD18322451
CID:2761305
PubChem ID:53228270
Update Time:2025-10-28

6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid, 95%
    • 1261686-22-9
    • 6-CHLORO-2-(4-TRIFLUOROMETHOXYPHENYL)BENZOIC ACID
    • DTXSID70691803
    • 3-Chloro-4'-(trifluoromethoxy)[1,1'-biphenyl]-2-carboxylic acid
    • MFCD18322451
    • 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid
    • MDL: MFCD18322451
    • Inchi: 1S/C14H8ClF3O3/c15-11-3-1-2-10(12(11)13(19)20)8-4-6-9(7-5-8)21-14(16,17)18/h1-7H,(H,19,20)
    • InChI Key: FPAFGBMRNUYIJA-UHFFFAOYSA-N
    • SMILES: ClC1=CC=CC(=C1C(=O)O)C1C=CC(=CC=1)OC(F)(F)F

Computed Properties

  • Exact Mass: 316.0114063Da
  • Monoisotopic Mass: 316.0114063Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 3
  • Complexity: 367
  • 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: 4.8
  • Topological Polar Surface Area: 46.5?2

6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
abcr
AB329728-5 g
6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid, 95%; .
1261686-22-9 95%
5g
€1159.00 2023-04-26
abcr
AB329728-5g
6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid, 95%; .
1261686-22-9 95%
5g
€1159.00 2025-04-21

6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid Related Literature

Additional information on 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid

Introduction to 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid (CAS No. 1261686-22-9)

6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 1261686-22-9, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and chemical research. This compound belongs to the class of benzoic acid derivatives, characterized by its unique structural features that include a chloro substituent at the sixth position and a 4-trifluoromethoxyphenyl group at the second position. Such structural motifs are often exploited in medicinal chemistry for their potential biological activity and interaction with biological targets.

The significance of 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid lies in its utility as a key intermediate in the synthesis of various pharmacologically active molecules. The presence of both chloro and trifluoromethoxy groups imparts distinct electronic properties to the molecule, making it a versatile building block for further functionalization. In recent years, there has been a growing interest in developing novel therapeutic agents that leverage such structural scaffolds due to their reported efficacy in modulating biological pathways.

One of the most compelling aspects of 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid is its role in the development of compounds with potential applications in oncology, immunology, and anti-inflammatory therapies. The benzoic acid core is well-documented for its pharmacological properties, while the specific substitution pattern enhances its binding affinity and selectivity towards target enzymes and receptors. For instance, derivatives of this compound have been investigated for their ability to inhibit cyclooxygenase (COX) enzymes, which are crucial in the production of prostaglandins involved in inflammation and pain.

Recent advancements in computational chemistry and molecular modeling have further elucidated the mechanistic basis of how 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid and its derivatives interact with biological targets. Studies using high-throughput screening (HTS) have identified several lead compounds that exhibit promising activity against various disease-related proteins. The trifluoromethoxy group, in particular, has been shown to enhance metabolic stability and oral bioavailability, making it an attractive feature for drug development.

In addition to its pharmaceutical applications, 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid has found utility in materials science and agrochemical research. Its unique electronic properties make it a valuable precursor for synthesizing organic semiconductors and liquid crystals. Furthermore, modifications based on this scaffold have led to the development of novel herbicides and pesticides with improved efficacy and environmental safety profiles.

The synthesis of 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid typically involves multi-step organic reactions, including chlorination, methoxylation, and carboxylation processes. Advanced synthetic methodologies such as palladium-catalyzed cross-coupling reactions have been employed to achieve high yields and purity levels. These synthetic routes not only highlight the compound's complexity but also underscore the importance of innovative chemical techniques in producing such specialized molecules.

From a regulatory perspective, 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid is subject to standard chemical safety protocols due to its potential reactivity and handling requirements. While it does not fall under categories such as hazardous materials or controlled substances, proper laboratory practices must be followed to ensure safe handling and disposal. This includes adherence to good manufacturing practices (GMP) and environmental regulations when used in industrial-scale applications.

The future prospects for 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid are promising, with ongoing research exploring new derivatives and applications. Collaborative efforts between academia and industry are expected to yield novel therapeutics that address unmet medical needs. As computational tools continue to evolve, so too will our ability to predict and optimize the pharmacological properties of compounds like this one.

In conclusion, 6-Chloro-2-(4-trifluoromethoxyphenyl)benzoic acid (CAS No. 1261686-22-9) represents a significant advancement in chemical synthesis and drug discovery. Its unique structural features make it a valuable asset for developing innovative therapeutic agents across multiple disease areas. As research progresses, this compound is poised to play an increasingly important role in addressing global health challenges through cutting-edge chemical innovation.

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