2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazatetracyclo[5.5.0.0^3,11.0^5,9]Dodecane
[CAS# 135285-90-4]

Identification

• Name: 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazatetracyclo[5.5.0.0^3,11.0^5,9]Dodecane
• Synonyms: 5,2,6-(Iminomethenimino)-1H-imidazo[4,5-b]pyrazine, octahydro-1,3,4,7,8,10-hexanitro-; isowurtzitane, hexanitrohexaaza-; 六硝基六氮杂异伍兹烷
• Molecular Formula: C₆H₆N₁₂O₁₂
• Molecular Weight: 438.18
• CAS Registry Number: 135285-90-4
• SMILES: C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: 1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H
• InChIKey: NDYLCHGXSQOGMS-UHFFFAOYSA-N

Properties

• Density: 2.6±0.1g/cm³ (Cal.)
• Boiling point: 1392.7±65.0°C at 760 mmHg (Cal.)
• Flash point: 796.1±34.3°C (Cal.)
• Refractive index: 1.954 (Cal.)

References

• (1): David I. A. Millar, Helen E. Maynard-Casely, Annette K. Kleppe, William G. Marshall, Colin R. Pulham and Adam S. Cumming. Putting the squeeze on energetic materials—structural characterisation of a high-pressure phase of CL-20CCDC reference number 765864. For crystallographic data in CIF or other electronic format see DOI: 10.1039/c002701d, CrystEngComm, 2010, 12, 2524.