Cas no 893637-96-2 ([1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)-)

[1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)- structure
893637-96-2 structure
Product Name:[1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)-
CAS No:893637-96-2
MF:C14H8ClF3O2
MW:300.660333633423
CID:714591
Update Time:2024-01-31

[1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)- Chemical and Physical Properties

Names and Identifiers

    • [1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)-
    • 4-(3-Chloro-5-(trifluoromethyl)phenyl)benzoic acid
    • 4-(4-Chloro-3-(trifluoromethyl)phenyl)benzoic acid
    • 4'-Chloro-3'-(trifluoromethyl)[1,1'-biphenyl]-4-carboxylic acid
    • Inchi： 1S/C14H8ClF3O2/c15-12-6-10(5-11(7-12)14(16,17)18)8-1-3-9(4-2-8)13(19)20/h1-7H,(H,19,20)
    • InChI Key： PKOPUAQCPIXJAU-UHFFFAOYSA-N
    • SMILES： C(O)(=O)C1=CC=C(C2=CC(C(F)(F)F)=CC(Cl)=C2)C=C1

Computed Properties

  • Exact Mass: 300.01600
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 2
  • Complexity: 351
  • 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: 4.6

Experimental Properties

  • PSA: 37.30000
  • LogP: 4.72400

[1,1'-Biphenyl]-4-carboxylicacid, 4'-chloro-3'-(trifluoromethyl)- Related Literature

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