1,3,5-triazido-2,4,6-trinitrobenzene

• ChemBase ID: 125112
• Molecular Formular: C6N12O6
• Molecular Mass: 336.141
• Monoisotopic Mass: 336.00637578
• SMILES: c1(c(c(c(c(c1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1c([N+](=O)[O-])c(N=[N+]=[N-])c(c(c1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-]
• InChI: InChI=1S/C6N12O6/c7-13-10-1-4(16(19)20)2(11-14-8)6(18(23)24)3(12-15-9)5(1)17(21)22
• InChIKey: LIPDUIOSIFXENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazido-2,4,6-trinitrobenzene
• IUPAC Traditional name: 1,3,5-triazido-2,4,6-trinitrobenzene
• Synonyms: 1,3,5-Triazido-2,4,6-trinitrobenzene

Database IDs

• CAS Number: 29306-57-8
• PubChem SID: 162219462
• PubChem CID: 62844
• Chemspider ID: 56578
• Wikipedia Title: 1,3,5-Triazido-2,4,6-trinitrobenzene

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 2.7121701
• LogD (pH = 7.4): 2.7121701
• Log P: 3.0543072
• Molar Refractivity: 78.8949 cm^3
• Polarizability: 23.66734 Å^3
• Polar Surface Area: 225.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Explosive Velocity: 7350 m/s