10-Azabenzo[a]Pyrene
[CAS# 189-92-4]

Identification

• Name: 10-Azabenzo[a]Pyrene
• Synonyms: 1-Azabenzo(B)Pyrene; 10-Azabenzo(A)Pyrene; 3-Azabenzo(D)Pyrene
• Molecular Formula: C₁₉H₁₁N
• Molecular Weight: 253.30
• CAS Registry Number: 189-92-4
• SMILES: C1=CC=CC2=C1C=C5C3=C4C(=CC=C23)N=CC=C4C=C5
• InChI: 1S/C19H11N/c1-2-4-15-13(3-1)11-14-6-5-12-9-10-20-17-8-7-16(15)18(14)19(12)17/h1-11H
• InChIKey: PBJQMIJLHFAYGZ-UHFFFAOYSA-N

Properties

• Density: 1.338g/cm³ (Cal.)
• Boiling point: 480.267°C at 760 mmHg (Cal.)
• Flash point: 216.926°C (Cal.)

References

• (1): Gabriela L. Borosky and Kenneth K. Laali. Oxidized metabolites from benzo[a]pyrene, benzo[e]pyrene, and aza-benzo[a]pyrenes. A computational study of their carbocations formed by epoxide ring opening reactions, Org. Biomol. Chem., 2007, 5, 2234.