Benzo[a]pentacene
[CAS# 239-98-5]

Identification

• Name: Benzo[a]pentacene
• Synonyms: Isohexaphene; Benzo[A]Pentacene; Benzo(A)Pentacene
• Molecular Formula: C₂₆H₁₆
• Molecular Weight: 328.41
• CAS Registry Number: 239-98-5
• EINECS: 205-951-7
• SMILES: C1=C2C(=CC=C1)C=C3C(=C2)C=C4C(=C3)C=C5C(=C4)C=CC6=C5C=CC=C6
• InChI: 1S/C26H16/c1-2-7-19-12-22-15-24-16-26-20(10-9-17-5-3-4-8-25(17)26)13-23(24)14-21(22)11-18(19)6-1/h1-16H
• InChIKey: PLKNNIMJRPBOSW-UHFFFAOYSA-N

Properties

• Density: 1.263g/cm³ (Cal.)
• Boiling point: 604.127°C at 760 mmHg (Cal.)
• Flash point: 314.612°C (Cal.)

References

• (1): Kimihiro Hiruta, Sumio Tokita, Tatsuya Tachikawa, Fumio Noguchi and Kichisuke Nishimoto. Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 6. Spectrochemical atomic softness parameter, J. Chem. Soc., Perkin Trans. 2, 2001, 0, 975.