1-ethyl-3-methyl-1H-imidazol-3-ium oxidanide

• ChemBase ID: 143448
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: CCn1cc[n+](c1)C.[OH-]
• Canonical SMILES: CCn1cc[n+](c1)C.[OH-]
• InChI: InChI=1S/C6H11N2.H2O/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H2/q+1;/p-1
• InChIKey: PTAWFMIDYHSANN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium oxidanide
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium oxidanide
• Synonyms: EMIM OH; 1-Ethyl-3-methylimidazolium hydroxide solution

Database IDs

• CAS Number: 250358-46-4
• MDL Number: MFCD18427913
• PubChem SID: 162237667
• PubChem CID: 11499214

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.75589 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >141.8 °F; >61 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥98%
• Concentration: 10% in H2O
• Grade: produced by BASF
• Empirical Formula (Hill Notation): C6H12N2O