Cas no 654-98-8 (5-Chloro-2-(trifluoromethyl)benzoic acid)

5-Chloro-2-(trifluoromethyl)benzoic acid structure
654-98-8 structure
Product Name:5-Chloro-2-(trifluoromethyl)benzoic acid
CAS No:654-98-8
MF:C8H4ClF3O2
MW:224.564372062683
MDL:MFCD01631353
CID:82926
PubChem ID:2773859
Update Time:2025-11-01

5-Chloro-2-(trifluoromethyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Chloro-2-(trifluoromethyl)benzoic acid
    • 5-Chloro-2-trifluoromethylbenzoic acid
    • 3-Chloro-6-trifluoro-methyl benzoic acid
    • 5-Chlor-2-trifluormethyl-benzoesaeure
    • 5-chloro-2-trifluoromethyl-benzoic acid
    • Benzoic acid, 5-chloro-2-(trifluoromethyl)-
    • 5-Chloro-2-(trifluoromethyl)benzoicacid
    • PubChem20397
    • FWLFUSUVWNEKRN-UHFFFAOYSA-N
    • 2-Carboxy-4-chlorobenzotrifluoride
    • PC6347
    • SBB096709
    • CM12611
    • AM82919
    • AKOS015850404
    • EN300-6493899
    • 654-98-8
    • SCHEMBL950905
    • FT-0676161
    • DTXSID20378758
    • CS-W010441
    • MFCD01631353
    • AS-19880
    • A807997
    • A867659
    • AC-4480
    • 5-chloranyl-2-(trifluoromethyl)benzoic acid
    • SY061867
    • MDL: MFCD01631353
    • Inchi: 1S/C8H4ClF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
    • InChI Key: FWLFUSUVWNEKRN-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(C(F)(F)F)=C(C(=O)O)C=1

Computed Properties

  • Exact Mass: 223.98500
  • Monoisotopic Mass: 223.985
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 229
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3
  • Topological Polar Surface Area: 37.3

Experimental Properties

  • Color/Form: 。
  • Density: 1.523±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 84-85 oC
  • Boiling Point: 272.2±40.0 oC (760 Torr),
  • Flash Point: 118.4±27.3 oC,
  • Refractive Index: 1.495
  • Solubility: Very slightly soluble (0.29 g/l) (25 o C),
  • PSA: 37.30000
  • LogP: 3.05700
  • Solubility: 。
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

5-Chloro-2-(trifluoromethyl)benzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Additional information on 5-Chloro-2-(trifluoromethyl)benzoic acid

Introduction to 5-Chloro-2-(trifluoromethyl)benzoic acid (CAS No. 654-98-8)

5-Chloro-2-(trifluoromethyl)benzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 654-98-8, is a significant compound in the field of pharmaceutical and agrochemical research. This benzoic acid derivative features both a chloro substituent at the 5-position and a trifluoromethyl group at the 2-position, which contribute to its unique chemical properties and broad utility in synthetic chemistry. The structural motifs of this compound make it a valuable intermediate in the development of various biologically active molecules.

The chloro and trifluoromethyl functional groups in 5-Chloro-2-(trifluoromethyl)benzoic acid impart distinct electronic and steric effects, influencing its reactivity and interaction with biological targets. The presence of these groups enhances the compound's ability to participate in various chemical transformations, including nucleophilic aromatic substitution, cross-coupling reactions, and heterocyclic synthesis. These characteristics have made it a popular choice for medicinal chemists seeking to develop novel therapeutic agents.

In recent years, 5-Chloro-2-(trifluoromethyl)benzoic acid has garnered attention for its role in the synthesis of pharmacologically relevant compounds. For instance, studies have demonstrated its utility in the preparation of kinase inhibitors, which are critical in treating cancers and inflammatory diseases. The trifluoromethyl group, in particular, is known to improve metabolic stability and binding affinity to protein targets, making it a desirable feature in drug design.

Moreover, research has highlighted the compound's potential in developing antimicrobial agents. The structural features of 5-Chloro-2-(trifluoromethyl)benzoic acid allow it to interact with bacterial enzymes and cell wall components, disrupting essential biological processes. Recent studies have shown promising results when this compound is used as a scaffold for designing novel antibiotics that exhibit enhanced efficacy against drug-resistant strains.

The agrochemical industry has also leveraged 5-Chloro-2-(trifluoromethyl)benzoic acid for developing advanced crop protection agents. Its chemical structure enables the synthesis of herbicides and fungicides that are both effective and environmentally sustainable. The compound's ability to inhibit key enzymatic pathways in weeds and fungi has been particularly useful in creating next-generation agricultural solutions that maintain high crop yields while minimizing ecological impact.

From a synthetic chemistry perspective, 5-Chloro-2-(trifluoromethyl)benzoic acid serves as a versatile building block for constructing more complex molecules. Its reactive sites can be selectively modified through various chemical protocols, allowing researchers to tailor its properties for specific applications. This flexibility has made it an indispensable tool in academic laboratories and industrial research facilities alike.

The pharmaceutical industry continues to explore new derivatives of 5-Chloro-2-(trifluoromethyl)benzoic acid to expand its therapeutic applications. By modifying its functional groups or incorporating it into larger molecular frameworks, scientists aim to discover compounds with improved pharmacokinetic profiles and reduced side effects. Preliminary findings suggest that derivatives of this compound may have potential in treating neurological disorders, cardiovascular diseases, and metabolic conditions.

In conclusion, 5-Chloro-2-(trifluoromethyl)benzoic acid (CAS No. 654-98-8) is a multifaceted compound with significant implications across multiple scientific disciplines. Its unique structural features have positioned it as a key intermediate in pharmaceutical development, agrochemical innovation, and synthetic chemistry research. As our understanding of its properties continues to evolve, so too will its applications in advancing human health and agricultural productivity.

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