1-ethyl-3-methyl-1H-imidazol-3-ium hydrogen carbonate

• ChemBase ID: 142498
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: CCn1cc[n+](c1)C.C(=O)(O)[O-]
• Canonical SMILES: [O-]C(=O)O.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.CH2O3/c1-3-8-5-4-7(2)6-8;2-1(3)4/h4-6H,3H2,1-2H3;(H2,2,3,4)/q+1;/p-1
• InChIKey: ULMGNXSIBNEBFL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium hydrogen carbonate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium bicarbonate
• Synonyms: 1-Ethyl-3-methylimidazolium bicarbonate solution; 1-Ethyl-3-methylimidazolium hydrogencarbonate solution; 1-Ethyl-3-methylimidazolium bicarbonate 溶液; 1-乙基-3-甲基咪唑碳酸氢盐 溶液

Database IDs

• CAS Number: 947601-94-7
• MDL Number: MFCD09265054
• PubChem SID: 162236727
• PubChem CID: 57356863

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~50% in H2O
• Empirical Formula (Hill Notation): C7H12N2O3

DETAILS

Sigma Aldrich - 726257

Packaging
10 g in poly bottle