(E)-di-tert-butyldiazene-1,2-diium-1,2-bis(olate)

• ChemBase ID: 301850
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: CC(C)(C)/[N+](=[N+](/C(C)(C)C)\[O-])/[O-]
• Canonical SMILES: CC(/[N+](=[N+](/C(C)(C)C)\[O-])/[O-])(C)C
• InChI: InChI=1S/C8H18N2O2/c1-7(2,3)9(11)10(12)8(4,5)6/h1-6H3/b10-9+
• InChIKey: QQRGPQCRNDOEIJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-di-tert-butyldiazene-1,2-diium-1,2-bis(olate)
• IUPAC Traditional name: (E)-di-tert-butyldiazene-1,2-diium-1,2-bis(olate)
• Synonyms: 2-Methyl-2-nitrosopropane dimer; tert-Nitrosobutane dimer; tert--亚硝基丙烷二聚体

Database IDs

• CAS Number: 6841-96-9
• MDL Number: MFCD00002065

CALCULATED PROPERTIES

• Acid pKa: 2.5094903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0318011
• LogD (pH = 7.4): 1.4794161
• Log P: -2.5575113
• Molar Refractivity: 47.8922 cm^3
• Polarizability: 18.7196 Å^3
• Polar Surface Area: 52.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C subl.

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Forms adducts, nitroxyl radicals, with free radicals for identification by ESR. For review of spin trapping, see: Acc. Chem. Res., 4, 31 (1971).