hexanitrobenzene

• ChemBase ID: 127687
• Molecular Formular: C6N6O12
• Molecular Mass: 348.0972
• Monoisotopic Mass: 347.95741947
• SMILES: c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6N6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18
• InChIKey: BVKZIAODKDJPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanitrobenzene
• IUPAC Traditional name: hexanitrobenzene
• Synonyms: Hexanitrobenzene

Database IDs

• PubChem SID: 162222005
• PubChem CID: 12488953
• Chemspider ID: 10445694
• Wikipedia Title: Hexanitrobenzene

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.613151
• LogD (pH = 7.4): 1.613151
• Log P: 1.613151
• Molar Refractivity: 70.0062 cm^3
• Polarizability: 22.954128 Å^3
• Polar Surface Area: 274.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow or brown powdered crystals
• Melting Point: 256–264 °C
• Density: 1.985 g/cm^3

Safety Information

• Explosive Velocity: 9,340 m/s
• Friction Sensitivity: None
• Shock Sensitivity: None
• RE Factor: 1.8