(-)-anto-trans-Benzo(a)pyrene-7,8-diol, 9,10-epoxide
[CAS# 63323-30-8]

Identification

• Name: (-)-anto-trans-Benzo(a)pyrene-7,8-diol, 9,10-epoxide
• Synonyms: Anti-Diolepoxide; (-)-(7S,8R,9R,10S)-Bpde; (-)-7S,8R-Dihydroxy-9R,10S-Epoxy-7,8,9,10-Tetrahydrobenzo(A)Pyrene
• Molecular Formula: C₂₀H₁₄O₃
• Molecular Weight: 302.33
• CAS Registry Number: 63323-30-8 (58917-91-2)
• SMILES: [C@@H]12O[C@@H]1[C@H](O)[C@@H](O)C3=C2C6=C4C(=C3)C=CC5=CC=CC(=C45)C=C6
• InChI: 1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19-,20+/m0/s1
• InChIKey: DQEPMTIXHXSFOR-ZGXWSNOMSA-N

Properties

• Density: 1.57g/cm³ (Cal.)
• Boiling point: 594.249°C at 760 mmHg (Cal.)
• Flash point: 313.191°C (Cal.)