Cas no 826995-51-1 (3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid)

3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid is a fluorinated heterocyclic compound featuring a benzothiophene core with a carboxylic acid functional group at the 2-position and a trifluoromethyl substituent at the 3-position. This structure imparts unique electronic and steric properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the carboxylic acid moiety allows for further derivatization. Its rigid benzothiophene scaffold contributes to improved binding affinity in target molecules. The compound is particularly useful in the development of bioactive molecules, including kinase inhibitors and antimicrobial agents, owing to its balanced reactivity and structural versatility.
3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid structure
826995-51-1 structure
Product Name:3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CAS No:826995-51-1
MF:C10H5F3O2S
MW:246.205712080002
CID:686964
PubChem ID:70982501
Update Time:2025-08-03

3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • Benzo[b]thiophene-2-carboxylic acid, 3-(trifluoromethyl)-
    • 3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
    • 826995-51-1
    • SCHEMBL13736548
    • A936749
    • DTXSID60744110
    • 3-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acid
    • 3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
    • Inchi： 1S/C10H5F3O2S/c11-10(12,13)7-5-3-1-2-4-6(5)16-8(7)9(14)15/h1-4H,(H,14,15)
    • InChI Key： WCBYIDHSYXUGPE-UHFFFAOYSA-N
    • SMILES： S1C(C(=O)O)=C(C(F)(F)F)C2C=CC=CC1=2

Computed Properties

  • Exact Mass: 245.99623506g/mol
  • Monoisotopic Mass: 245.99623506g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 292
  • 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: 3.7
  • Topological Polar Surface Area: 65.5?2

3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
T220345-10mg
3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
 826995-51-1
10mg
 $ 125.00 2022-06-03
TRC
T220345-25mg
3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
 826995-51-1
25mg
 $ 260.00 2022-06-03
TRC
T220345-50mg
3-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
 826995-51-1
50mg
 $ 415.00 2022-06-03

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