(7R,8S)-1-Nitro-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol
[CAS# 88598-54-3]

Identification

• Name: (7R,8S)-1-Nitro-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol
• Synonyms: (7α,8β,8aα,9aα)-7,8,8a,9a-Tetrahydro-1-nitrobenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol; 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
• Molecular Formula: C₂₀H₁₃NO₅
• Molecular Weight: 347.32
• CAS Registry Number: 88598-54-3
• SMILES: [O-][N+](=O)c2ccc4c1c3c(ccc12)c5c(cc3cc4)[C@@H](O)[C@H](O)C6OC56
• InChI: 1S/C20H13NO5/c22-17-12-7-9-2-1-8-3-6-13(21(24)25)10-4-5-11(15(9)14(8)10)16(12)19-20(26-19)18(17)23/h1-7,17-20,22-23H/t17-,18+,19?,20?/m1/s1
• InChIKey: AAZXENNZBMLJIW-ZMTPEHOPSA-N

Properties

• Density: 1.699g/cm³ (Cal.)
• Boiling point: 658.333°C at 760 mmHg (Cal.)
• Flash point: 351.947°C (Cal.)