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

• ChemBase ID: 140981
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CCCCn1cc[n+](c1)C.C(=O)(O)[O-]
• Canonical SMILES: [O-]C(=O)O.CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.CH2O3/c1-3-4-5-10-7-6-9(2)8-10;2-1(3)4/h6-8H,3-5H2,1-2H3;(H2,2,3,4)/q+1;/p-1
• InChIKey: SXUPLFPGMYCSME-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium hydrogen carbonate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium bicarbonate
• Synonyms: 1-Butyl-3-methylimidazolium bicarbonate; 3-Butyl-1-methylimidazolium bicarbonate; 1-Butyl-3-methylimidazolium hydrogen carbonate solution; 1-丁基-3-甲基咪唑碳酸氢盐 溶液

Database IDs

• CAS Number: 366491-15-8
• MDL Number: MFCD09265055
• PubChem SID: 24885084; 162235217
• PubChem CID: 11159959

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38-39/23/24/25
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H319-H335-H370
• GHS Precautionary statements: P260-P280-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; chloride (Cl-): ≤200 mg/kg; fluoride (F-): ≤100 mg/kg; nitrate (NO3-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - 670723

Packaging
10, 100 g in poly bottle
Application
CBILS: A Revolutionary Tool for ionic liquid synthesis