bis(2-methyl-2-nitrosopropane)

• ChemBase ID: 150128
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: CC(C)(C)N=O.CC(C)(C)N=O
• Canonical SMILES: O=NC(C)(C)C.O=NC(C)(C)C
• InChI: InChI=1S/2C4H9NO/c2*1-4(2,3)5-6/h2*1-3H3
• InChIKey: PKKJRWITDTTZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-methyl-2-nitrosopropane)
• IUPAC Traditional name: bis(2-methyl-2-nitrosopropane)
• Synonyms: 1,1,1′,1′-Tetramethylazoethane dioxide; NSC 677505; Nitroso-t-butane; Nitroso-tert-butane; 2-Methyl-2-nitrosopropane dimer; 2-甲基-2-亚硝基丙烷二聚体; 亚硝基叔丁烷; 2-甲基-2-亚硝基丙烷二聚物

Database IDs

• CAS Number: 6841-96-9
• MDL Number: MFCD00002065
• PubChem SID: 162244290; 24850859
• PubChem CID: 44134826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0130655
• LogD (pH = 7.4): 1.0130655
• Log P: 1.0130655
• Molar Refractivity: 23.6452 cm^3
• Polarizability: 9.152534 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Linear Formula: [(CH3)3CNO]2

DETAILS

Sigma Aldrich - 180262

Packaging
1, 5 g in glass bottle
Application
Excellent spin-trapping reagent for ESR studies.1
Spin trap reagentReactant involved in the synthesis of air-stable π-radical based on Corannulene