Cas no 56892-30-9 (Benzo[a]pyren-2-ol)

Benzo[a]pyren-2-ol structure
Benzo[a]pyren-2-ol structure
Product Name:Benzo[a]pyren-2-ol
CAS No:56892-30-9
MF:C20H12O
MW:268.308685302734
CID:370733
PubChem ID:42027
Update Time:2025-04-19

Benzo[a]pyren-2-ol Chemical and Physical Properties

Names and Identifiers

    • Benzo[a]pyren-2-ol
    • 2-hydroxybenzo(a)pyrene
    • 2-Hydroxybenzo[a]pyrene
    • Benzo[pqr]tetraphen-2-ol
    • 4A8M3AM5S4
    • 2-Hydroxy benzo[a]pyrene
    • Benzo(a)pyrene, 2-hydroxy-
    • UNII-4A8M3AM5S4
    • Q27115968
    • CHEBI:34286
    • SCHEMBL3345624
    • CHEMBL1908011
    • DTXSID80205415
    • BIDD:ER0161
    • HYDROXYBENZO(A)PYRENE, 2-
    • BRN 2380836
    • 56892-30-9
    • BENZO(a)PYREN-2-OL
    • Inchi： 1S/C20H12O/c21-16-10-14-6-5-13-9-12-3-1-2-4-17(12)18-8-7-15(11-16)19(14)20(13)18/h1-11,21H
    • InChI Key： KAXJMEFTXJWMLE-UHFFFAOYSA-N
    • SMILES： OC1C=C2C=CC3=CC4C=CC=CC=4C4=CC=C(C=1)C2=C43

Computed Properties

  • Exact Mass: 268.08886
  • Monoisotopic Mass: 268.088815
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 0
  • Complexity: 405
  • 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: 5.6
  • Topological Polar Surface Area: 20.2

Experimental Properties

  • Density: 1.0921 (rough estimate)
  • Melting Point: 227.5°C
  • Boiling Point: 371.47°C (rough estimate)
  • Flash Point: 252.9°C
  • Refractive Index: 1.6220 (estimate)
  • PSA: 20.23

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