1,3-dimethyl-1H-imidazol-3-ium hydrogen carbonate

• ChemBase ID: 135647
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: Cn1cc[n+](c1)C.C(=O)(O)[O-]
• Canonical SMILES: Cn1cc[n+](c1)C.[O-]C(=O)O
• InChI: InChI=1S/C5H9N2.CH2O3/c1-6-3-4-7(2)5-6;2-1(3)4/h3-5H,1-2H3;(H2,2,3,4)/q+1;/p-1
• InChIKey: CFCNWHQKGUZEDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-imidazol-3-ium hydrogen carbonate
• IUPAC Traditional name: 1,3-dimethylimidazolium bicarbonate
• Synonyms: 1,3-Dimethylimidazolium bicarbonate; 1,3-Dimethylimidazolium hydrogen carbonate solution; 1,3-二甲基咪唑鎓重碳酸盐; 1,3-二甲基咪唑鎓碳酸氢盐

Database IDs

• CAS Number: 945017-57-2
• MDL Number: MFCD09265046
• PubChem SID: 162229920
• PubChem CID: 44185731

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4698765
• LogD (pH = 7.4): -3.4698765
• Log P: -3.4698765
• Molar Refractivity: 28.8527 cm^3
• Polarizability: 10.914043 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Refractive Index: n20/D 1.418

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-39/23/24/25
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H319-H335-H370
• GHS Precautionary statements: P260-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Concentration: ~50% in methanol: water (2:3)
• Antion Traces: bromide (Br-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤100 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Empirical Formula (Hill Notation): C6H10N2O3

DETAILS

Sigma Aldrich - 670052

Application
CBILS: A Revolutionary Tool for ionic liquid synthesis