Cas no 2137841-27-9 (2-(Trifluoroprop-1-yn-1-yl)benzoic acid)

2-(Trifluoroprop-1-yn-1-yl)benzoic acid is a fluorinated aromatic compound featuring a benzoic acid scaffold substituted with a trifluoromethylated alkyne group. This structure imparts unique reactivity and stability, making it valuable in pharmaceutical and agrochemical synthesis. The trifluoromethyl group enhances lipophilicity and metabolic resistance, while the alkyne moiety allows for further functionalization via click chemistry or cross-coupling reactions. Its benzoic acid functionality provides a handle for derivatization or salt formation, improving solubility. The compound is particularly useful in medicinal chemistry for designing enzyme inhibitors or bioactive probes due to its electron-withdrawing properties and steric profile. It is typically handled under standard laboratory conditions, requiring protection from moisture for long-term storage.
2-(Trifluoroprop-1-yn-1-yl)benzoic acid structure
2137841-27-9 structure
Product Name:2-(Trifluoroprop-1-yn-1-yl)benzoic acid
CAS No:2137841-27-9
MF:C10H5F3O2
MW:214.140713453293
CID:5898838
PubChem ID:165745342
Update Time:2025-06-09

2-(Trifluoroprop-1-yn-1-yl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2137841-27-9
    • 2-(trifluoroprop-1-yn-1-yl)benzoic acid
    • EN300-743702
    • 2-(Trifluoroprop-1-yn-1-yl)benzoic acid
    • Inchi: 1S/C10H5F3O2/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(14)15/h1-4H,(H,14,15)
    • InChI Key: HRGQOUFYDOTDGW-UHFFFAOYSA-N
    • SMILES: FC(C#CC1C=CC=CC=1C(=O)O)(F)F

Computed Properties

  • Exact Mass: 214.02416388g/mol
  • Monoisotopic Mass: 214.02416388g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 308
  • 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: 3.4
  • Topological Polar Surface Area: 37.3?2

2-(Trifluoroprop-1-yn-1-yl)benzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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