Rac-4,5-Dihydrobenzo[a]Pyrene-4alpha,5beta-Diol
[CAS# 50700-50-0]

Identification

• Name: Rac-4,5-Dihydrobenzo[a]Pyrene-4alpha,5beta-Diol
• Synonyms: Trans-(-)-4,5-Dihydrobenzo(A)Pyrene-4,5-Diol; Benzo(A)Pyrene-4,5-Diol, 4,5-Dihydro-, Trans-(-)-; Benzo(A)Pyrene-4,5-Dihydrodiol, Trans-(+/-)-
• Molecular Formula: C₂₀H₁₄O₂
• Molecular Weight: 286.33
• CAS Registry Number: 50700-50-0
• SMILES: [C@@H]5(C2=CC1=CC=CC=C1C4=C2C3=C(C=CC=C3C=C4)[C@@H]5O)O
• InChI: 1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20-/m0/s1
• InChIKey: OYOQHRXJXXTZII-PMACEKPBSA-N

Properties

• Density: 1.453g/cm³ (Cal.)
• Boiling point: 566.872°C at 760 mmHg (Cal.)
• Flash point: 275.501°C (Cal.)

References

• (1): D. E. Zacharias, J. P. Glusker and R. G. Harvey. 4,5-Dihydrobenzo[a]pyrene-4,5-trans-(e,e)-diol, Acta Cryst. (1995). C51, 2096-2098