Cas no 186589-78-6 (1,2-Benzenediol, 3-chloro-6-fluoro-)

1,2-Benzenediol, 3-chloro-6-fluoro- structure
186589-78-6 structure
Product Name:1,2-Benzenediol, 3-chloro-6-fluoro-
CAS No:186589-78-6
MF:C6H4ClFO2
MW:162.546164512634
CID:114858
Update Time:2024-01-24

1,2-Benzenediol, 3-chloro-6-fluoro- Chemical and Physical Properties

Names and Identifiers

    • 1,2-Benzenediol, 3-chloro-6-fluoro-
    • 1,2-Benzenediol, 3-chloro-6-fluoro-
    • Inchi： 1S/C6H4ClFO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
    • InChI Key： QDLYKRRDQRMUKX-UHFFFAOYSA-N
    • SMILES： C1(O)=C(F)C=CC(Cl)=C1O

Computed Properties

  • Exact Mass: 161.98842
  • Monoisotopic Mass: 161.988
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 122
  • 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
  • Topological Polar Surface Area: 40.5A^2

Experimental Properties

  • Density: 1.586±0.06 g/cm3(Predicted)
  • Boiling Point: 224.9±35.0 °C(Predicted)
  • PSA: 40.46
  • pka: 7.33±0.15(Predicted)

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