Cas no 1261858-56-3 (5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid)

5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid is a fluorinated aromatic compound featuring a nitro substituent and a trifluoromethylphenyl group, which contribute to its unique reactivity and electronic properties. This intermediate is valuable in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. The presence of the nitro group enhances electrophilic substitution potential, while the trifluoromethyl moiety improves lipophilicity and metabolic stability in derived compounds. Its benzoic acid functionality allows for further derivatization, making it a versatile building block in medicinal chemistry and material science applications. The compound's structural features make it useful for studying structure-activity relationships in drug design.
5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid structure
1261858-56-3 structure
Product Name:5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid
CAS No:1261858-56-3
MF:C14H8F3NO4
MW:311.212834358215
MDL:MFCD18321804
CID:2761377
PubChem ID:53227641
Update Time:2025-06-13

5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • A1-17691
    • 5-Nitro-4'-(trifluoromethyl)biphenyl-3-carboxylic acid
    • 5-NITRO-3-(4-TRIFLUOROMETHYLPHENYL)BENZOIC ACID
    • DTXSID00691174
    • 5-NITRO-4'-(TRIFLUOROMETHYL)-[1,1'-BIPHENYL]-3-CARBOXYLIC ACID
    • AT15475
    • MFCD18321804
    • 1261858-56-3
    • 5-Nitro-4'-(trifluoromethyl)[1,1'-biphenyl]-3-carboxylic acid
    • 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid
    • MDL： MFCD18321804
    • Inchi： 1S/C14H8F3NO4/c15-14(16,17)11-3-1-8(2-4-11)9-5-10(13(19)20)7-12(6-9)18(21)22/h1-7H,(H,19,20)
    • InChI Key： NSRVADUQUXMKPD-UHFFFAOYSA-N
    • SMILES： FC(C1C=CC(=CC=1)C1C=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: 427
  • 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

5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
abcr
AB329052-5 g
5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid, 95%; .
 1261858-56-3 95%
5g
 €1159.00 2023-04-26
Alichem
A011006060-1g
5-Nitro-4'-(trifluoromethyl)biphenyl-3-carboxylic acid
 1261858-56-3 97%
1g
 1,475.10 USD 2021-07-05
abcr
AB329052-5g
5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid, 95%; .
 1261858-56-3 95%
5g
 €1159.00 2025-02-27
A2B Chem LLC
AI17814-5g
5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid
 1261858-56-3 95%
5g
 $1203.00 2024-04-20

5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid Related Literature

Additional information on 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid

Research Brief on 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid (CAS: 1261858-56-3): Recent Advances and Applications

The compound 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid (CAS: 1261858-56-3) has recently garnered significant attention in the field of chemical biology and medicinal chemistry due to its unique structural properties and potential therapeutic applications. This research brief aims to summarize the latest findings related to this compound, focusing on its synthesis, biological activity, and potential applications in drug discovery and development.

Recent studies have highlighted the role of 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid as a key intermediate in the synthesis of novel small-molecule inhibitors targeting various disease pathways. Its nitro and trifluoromethyl functional groups contribute to its reactivity and binding affinity, making it a promising candidate for further exploration. Researchers have successfully incorporated this compound into the development of inhibitors for enzymes such as kinases and proteases, which are critical targets in cancer and inflammatory diseases.

One of the most notable advancements involves the use of 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid in the design of selective COX-2 inhibitors. A 2023 study published in the Journal of Medicinal Chemistry demonstrated that derivatives of this compound exhibited potent anti-inflammatory activity with reduced gastrointestinal side effects compared to traditional nonsteroidal anti-inflammatory drugs (NSAIDs). The study utilized molecular docking and in vitro assays to validate the compound's mechanism of action, providing a solid foundation for future preclinical studies.

In addition to its therapeutic potential, 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid has also been explored for its utility in chemical biology research. Its fluorescent properties, attributed to the nitroaromatic moiety, enable its use as a probe for studying protein-ligand interactions. Recent work published in ACS Chemical Biology detailed the application of this compound in fluorescence polarization assays, where it served as a competitive binder for target proteins involved in signal transduction pathways.

Despite these promising developments, challenges remain in optimizing the pharmacokinetic properties of 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid derivatives. Researchers are actively investigating strategies to improve solubility and metabolic stability while maintaining target specificity. Collaborative efforts between academic institutions and pharmaceutical companies are expected to accelerate the translation of these findings into clinical applications.

In conclusion, 5-Nitro-3-(4-trifluoromethylphenyl)benzoic acid (CAS: 1261858-56-3) represents a versatile and valuable scaffold in medicinal chemistry. Its recent applications in drug discovery and chemical biology underscore its potential to address unmet medical needs. Future research should focus on expanding its therapeutic scope and addressing current limitations to fully realize its clinical potential.

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