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1,2,7-Trihydroxyanthraquinone | 602-65-3

Product name:1,2,7-Trihydroxyanthraquinone

CAS No:602-65-3
MF:C14H8O5
MW:256.21032
CID:82664
PubChem ID:1320
Names and Identifiers
  • 1,2,7-Trihydroxyanthraquinone
  • 1,2,7-trihydroxyanthracene-9,10-dione
  • 1,2,7-trihydroxy-9,10-anthracenedione
  • 1,2,7-Trihydroxy-9,10-anthraquinone
  • 1,2,7-Trihydroxy-anthrachinon
  • 1,2,7-trihydroxy-anthraquinone
  • 1,7-Trihydroxyanthraquinone
  • 9,1,2,7-trihydroxy
  • Anthrapurpurin
  • 9, 1,2,7-trihydroxy-
  • Anthraquinone, 1,2,7-trihydroxy-
  • AKOS022507283
  • DTXSID40208947
  • NSC37590
  • NSC 75635
  • CHEBI:37486
  • C.I. 58255
  • SCHEMBL1507679
  • UNII-3DZB1V3N5H
  • 3DZB1V3N5H
  • Q4773857
  • 602-65-3
  • NSC-75635
  • NCIOpen2_004773
  • Anthraquinone,2,7-trihydroxy-
  • NSC-37590
  • 1,7-Trihydroxy-9,10-anthraquinone
  • BDBM50568427
  • CHEMBL4864788
  • 9,10-Anthracenedione, 1,2,7-trihydroxy-
  • FT-0632497
  • NSC75635
  • NSC 37590
  • 1,2,7-TRIHYDROXYANTHRAQUINONE
  • InChIKey:WNHUAWNEKMITEW-UHFFFAOYSA-N
  • Inchi:InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
  • SMILES:OC1C2=C(C(=O)C3C(C2=O)=CC(O)=CC=3)C=CC=1O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 256.03700
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Rotatable Bond Count: 0
  • Monoisotopic Mass: 256.037173
  • Heavy Atom Count: 19
  • Complexity: 407
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 2.4
  • Tautomer Count: 96
  • Surface Charge: 0
  • Topological Polar Surface Area: 94.8

Experimental Properties

  • LogP: 1.57880
  • PSA: 94.83000
  • Refractive Index: 1.4825 (estimate)
  • Boiling Point: 359.45°C (rough estimate)
  • Melting Point: 374°C
  • Flash Point: 247.3°C
  • Color/Form: Not available
  • Solubility: Not available
  • Density: 1.3683 (rough estimate)
Security Information
  • Safety Instruction:S22; S24/25
  • Risk Phrases:R36/37/38
  • Hazard Category Code:36/37/38
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