1-methyl-1H-imidazole; sulfuric acid

• ChemBase ID: 142079
• Molecular Formular: C4H8N2O4S
• Molecular Mass: 180.18232
• Monoisotopic Mass: 180.02047775
• SMILES: Cn1ccnc1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Cn1cncc1
• InChI: InChI=1S/C4H6N2.H2O4S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)
• InChIKey: TVEOIQKGZSIMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole; sulfuric acid
• IUPAC Traditional name: 1-methylimidazole; sulfuric acid
• Synonyms: Basionics® AC 39; 1-Methylimidazole hydrogen sulfate; 1-Methylimidazolium hydrogen sulfate; 1-甲基咪唑硫酸氢盐; 1-甲基咪唑鎓硫酸氢盐

Database IDs

• CAS Number: 681281-87-8
• MDL Number: MFCD06798198
• PubChem SID: 24881706; 162236310
• PubChem CID: 12000533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4576601
• LogD (pH = 7.4): 0.0057640853
• Log P: 0.07845186
• Molar Refractivity: 23.9095 cm^3
• Polarizability: 8.900744 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >280 °C; >536 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥94.5% (HPLC); 95%
• Grade: BASF quality
• Impurities: ≤1% water
• Antion Traces: chloride (Cl-): ≤20 mg/kg
• Empirical Formula (Hill Notation): C4H6N2 · H2SO4

DETAILS

Sigma Aldrich - 59760

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE