2,2,4-trimethyl-2H-imidazol-1-ium-1-olate

• ChemBase ID: 157941
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: CC1=NC([N+](=C1)[O-])(C)C
• Canonical SMILES: CC1=NC([N+](=C1)[O-])(C)C
• InChI: InChI=1S/C6H10N2O/c1-5-4-8(9)6(2,3)7-5/h4H,1-3H3
• InChIKey: CNIGTNPXWSLRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-2H-imidazol-1-ium-1-olate
• IUPAC Traditional name: 2,2,4-trimethylimidazol-1-ium-1-olate
• Synonyms: TMIO; 2,2,4-Trimethyl-2H-imidazole 1-oxide; 2,2,4-三甲基-2H-咪唑 1-氧化物

Database IDs

• CAS Number: 136440-22-7
• MDL Number: MFCD00168351
• Beilstein Number: 5424342
• PubChem SID: 24889676; 162252077
• PubChem CID: 379378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76803184
• LogD (pH = 7.4): 0.76803756
• Log P: 0.7680376
• Molar Refractivity: 37.1204 cm^3
• Polarizability: 13.006877 Å^3
• Polar Surface Area: 41.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C6H10N2O

DETAILS

Sigma Aldrich - 92515

Application
Nitrone spin trapping agent of O-,C- and S-centered radicals.1
Other Notes
Reagent employed for the spin trapping of O-,C- and S-centered radicals1