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Home> Encyclopedia > Hot Product Listed 5   > 5,14-Pentacenedione,1,4-dihydroxy-
55805-06-6 structure

5,14-Pentacenedione,1,4-dihydroxy-

Iupac Name:3-(1,1-difluoroethyl)benzonitrile
CAS No.:55805-06-6
Molecular Weight:167.159
Molecular Formula:C15H14O6 (isomer)
Names and Identifiers
Synonyms

1,4-dihydroxy-5,14-dihydropentacene-5,14-dione 1,4-Dihydroxy-5,14-pentacenequinone 1,4-dihydroxypentacene-5,14-dione AC1L8T2F DTXSID80330756 NSC 305521 nsc305521 nsc-305521 PL038055

Inchi
InChI=1S/C9H7F2N/c1-9(10,11)8-4-2-3-7(5-8)6-12/h2-5H,1H3
InChkey
FVVHWXDEFWFFSD-UHFFFAOYSA-N
Canonical Smiles
CC(C1=CC=CC(=C1)C#N)(F)F
Properties
Density
0.835
Flash Point
333.1°C
Computational chemical data
  • Molecular Weight:167.159g/mol
  • Molecular Formula:C15H14O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:167.055
  • Monoisotopic Mass:167.055
  • Complexity:204
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAAAAAADACBGBAyAIAAAACQ BiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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