Cas no 1261888-16-7 (5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid)

5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid is a biphenyl derivative featuring a nitro group at the 5-position and a trifluoromethyl group at the 2'-position of the biphenyl scaffold, along with a carboxylic acid functionality at the 3-position. This compound is of interest in pharmaceutical and agrochemical research due to its electron-withdrawing substituents, which enhance its reactivity and potential as an intermediate in the synthesis of bioactive molecules. The trifluoromethyl group contributes to increased lipophilicity and metabolic stability, while the nitro and carboxylic acid groups offer versatile sites for further functionalization. Its well-defined structure makes it suitable for applications in medicinal chemistry and material science.
5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid structure
1261888-16-7 structure
Product Name:5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid
CAS No:1261888-16-7
MF:C14H8F3NO4
MW:311.212834358215
CID:2761394
PubChem ID:53227601
Update Time:2025-11-02

5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 5-NITRO-3-(2-TRIFLUOROMETHYLPHENYL)BENZOIC ACID
    • 1261888-16-7
    • DTXSID00691134
    • 5-Nitro-2'-(trifluoromethyl)[1,1'-biphenyl]-3-carboxylic acid
    • 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid
    • A1-17690
    • MFCD18321749
    • Inchi: 1S/C14H8F3NO4/c15-14(16,17)12-4-2-1-3-11(12)8-5-9(13(19)20)7-10(6-8)18(21)22/h1-7H,(H,19,20)
    • InChI Key: GNSBJZPHIZCBPQ-UHFFFAOYSA-N
    • SMILES: FC(C1C=CC=CC=1C1C=C(C=C(C(=O)O)C=1)[N+](=O)[O-])(F)F

Computed Properties

  • Exact Mass: 311.04054222Da
  • Monoisotopic Mass: 311.04054222Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 2
  • Complexity: 435
  • 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: 3.8
  • Topological Polar Surface Area: 83.1?2

Experimental Properties

  • Density: 1.5±0.1 g/cm3
  • Boiling Point: 457.4±45.0 °C at 760 mmHg
  • Flash Point: 230.4±28.7 °C
  • Vapor Pressure: 0.0±1.2 mmHg at 25°C

5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid Security Information

5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A011006093-1g
5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid
1261888-16-7 97%
1g
1,564.50 USD 2021-05-28

Additional information on 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid

Comprehensive Overview of 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid (CAS No. 1261888-16-7)

5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid (CAS No. 1261888-16-7) is a specialized organic compound widely utilized in pharmaceutical and agrochemical research. Its unique molecular structure, featuring a biphenyl backbone with nitro and trifluoromethyl functional groups, makes it a valuable intermediate in the synthesis of bioactive molecules. Researchers and industries are increasingly interested in this compound due to its potential applications in drug discovery and material science.

The compound's carboxylic acid moiety enhances its reactivity, enabling it to participate in various coupling reactions, such as amidation and esterification. This property is particularly relevant in the context of small-molecule drug development, where 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid serves as a building block for targeted therapies. Recent studies highlight its role in designing inhibitors for enzymes involved in inflammatory pathways, aligning with the growing demand for precision medicine solutions.

From an environmental perspective, the trifluoromethyl group in CAS 1261888-16-7 contributes to the compound's metabolic stability, a feature highly sought after in sustainable chemistry. This aligns with the global push toward green synthesis methods, as researchers explore ways to minimize waste and energy consumption during production. The nitro group, meanwhile, offers opportunities for further functionalization, making the compound adaptable to high-throughput screening platforms.

In the realm of material science, 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid has shown promise in the development of organic electronic materials. Its conjugated system and electron-withdrawing groups make it a candidate for use in OLEDs (organic light-emitting diodes) and photovoltaic cells. This application is particularly timely, given the rising interest in renewable energy technologies and flexible electronics.

Quality control and analytical characterization of CAS 1261888-16-7 are critical for ensuring its efficacy in research. Advanced techniques such as HPLC, NMR spectroscopy, and mass spectrometry are commonly employed to verify purity and structural integrity. These methods are essential for meeting the stringent requirements of Good Laboratory Practice (GLP) and regulatory compliance in pharmaceutical applications.

The synthesis of 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid typically involves multi-step organic reactions, including Suzuki-Miyaura coupling and nitration. Optimizing these processes is a key focus for chemists aiming to improve yield and scalability. Recent advancements in catalytic systems and flow chemistry have opened new avenues for efficient production, addressing the needs of industrial-scale manufacturing.

For researchers sourcing this compound, it is important to consider suppliers with a proven track record in high-purity chemicals. Reputable vendors provide detailed certificates of analysis (CoA) and safety data sheets (SDS), ensuring transparency and compliance with international standards. The compound's stability under recommended storage conditions (typically 2-8°C in a dry environment) further underscores its practicality for long-term use.

In summary, 5-Nitro-2'-(trifluoromethyl)biphenyl-3-carboxylic acid (CAS No. 1261888-16-7) is a versatile compound with significant potential across multiple scientific disciplines. Its applications in drug discovery, material science, and sustainable chemistry make it a subject of ongoing research and innovation. As the scientific community continues to explore its properties, this compound is poised to play a pivotal role in addressing some of today's most pressing technological and healthcare challenges.

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