Cas no 826995-56-6 (Benzo[b]thiophene-2-carboxylic acid, 4,6-difluoro-)

Benzo[b]thiophene-2-carboxylic acid, 4,6-difluoro- structure
826995-56-6 structure
Product Name:Benzo[b]thiophene-2-carboxylic acid, 4,6-difluoro-
CAS No:826995-56-6
MF:C9H4F2O2S
MW:214.188668251038
CID:686959
PubChem ID:71417898
Update Time:2025-04-19

Benzo[b]thiophene-2-carboxylic acid, 4,6-difluoro- Chemical and Physical Properties

Names and Identifiers

    • Benzo[b]thiophene-2-carboxylic acid, 4,6-difluoro-
    • 4,6-difluoro-1-benzothiophene-2-carboxylic acid
    • DTXSID10837228
    • 826995-56-6
    • Inchi: 1S/C9H4F2O2S/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
    • InChI Key: RLSMMULSYJJIAT-UHFFFAOYSA-N
    • SMILES: S1C(C(=O)O)=CC2C(=CC(=CC1=2)F)F

Computed Properties

  • Exact Mass: 213.99000686g/mol
  • Monoisotopic Mass: 213.99000686g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 249
  • 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
  • Topological Polar Surface Area: 65.5?2
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