3-ethenyl-1-methyl-1H-imidazol-3-ium methyl carbonate

• ChemBase ID: 140929
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: Cn1cc[n+](c1)C=C.COC(=O)[O-]
• Canonical SMILES: C=C[n+]1ccn(c1)C.COC(=O)[O-]
• InChI: InChI=1S/C6H9N2.C2H4O3/c1-3-8-5-4-7(2)6-8;1-5-2(3)4/h3-6H,1H2,2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: DSEJIRBKMKKBNB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl-1-methyl-1H-imidazol-3-ium methyl carbonate
• IUPAC Traditional name: 1-ethenyl-3-methylimidazol-1-ium methyl carbonate
• Synonyms: 1-Methyl-3-vinylimidazolium methyl carbonate solution; 1-甲基-3-乙烯基咪唑碳酸甲酯 溶液

Database IDs

• PubChem SID: 162235166
• PubChem CID: 57369985

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.965202
• LogD (pH = 7.4): -2.965202
• Log P: -2.965202
• Molar Refractivity: 32.5449 cm^3
• Polarizability: 12.673491 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 °C; 50 °F
• Refractive Index: n20/D 1.381

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-36/37/38-39/23/24/25
• Safety Statements: 16-26-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H311 + H331-H315-H319-H335-H370
• GHS Precautionary statements: P210-P260-P280-P305 + P351 + P338-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 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~25% in methanol: water
• Empirical Formula (Hill Notation): C8H12N2O3

DETAILS

Sigma Aldrich - 689912

Packaging
10, 100 g in glass bottle