1-ethyl-2,3-dimethyl-1H-imidazol-3-ium methyl carbonate

• ChemBase ID: 141402
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CCn1cc[n+](c1C)C.COC(=O)[O-]
• Canonical SMILES: CCn1cc[n+](c1C)C.COC(=O)[O-]
• InChI: InChI=1S/C7H13N2.C2H4O3/c1-4-9-6-5-8(3)7(9)2;1-5-2(3)4/h5-6H,4H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: FAFIVIBGDSQQSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium methyl carbonate
• IUPAC Traditional name: 3-ethyl-1,2-dimethylimidazol-1-ium methyl carbonate
• Synonyms: 1-Ethyl-2,3-dimethylimidazolium methyl carbonate; 1-乙基-2,3-二甲基咪唑鎓甲基碳酸盐

Database IDs

• CAS Number: 625120-68-5
• MDL Number: MFCD09265056
• PubChem SID: 162235636; 24885090
• PubChem CID: 16218238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4739072
• LogD (pH = 7.4): -3.4739072
• Log P: -3.4739072
• Molar Refractivity: 48.8077 cm^3
• Polarizability: 14.520317 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120.2 °F; 49 °C
• Refractive Index: n20/D 1.416

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-39/23/24/25
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + 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-): ≤500 mg/kg; fluoride (F-): ≤50 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - 670952

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