3-ethyl-1-methyl-1H-imidazol-3-ium hydrogen sulfate

• ChemBase ID: 296418
• Molecular Formular: C6H12N2O4S
• Molecular Mass: 208.23548
• Monoisotopic Mass: 208.05177787
• SMILES: S(=O)(=O)(O)[O-].[n+]1(cn(cc1)C)CC
• Canonical SMILES: [O-]S(=O)(=O)O.CC[n+]1ccn(c1)C
• InChI: InChI=1S/C6H11N2.H2O4S/c1-3-8-5-4-7(2)6-8;1-5(2,3)4/h4-6H,3H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: HZKDSQCZNUUQIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-1H-imidazol-3-ium hydrogen sulfate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium hydrogensulfate
• Synonyms: 1-Ethyl-3-methylimidazolium hydrogen sulfate; 1-乙基-3-甲基咪唑硫酸氢

Database IDs

• CAS Number: 412009-61-1
• MDL Number: MFCD06798195
• PubChem SID: 180681949
• PubChem CID: 16217215

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.755673 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.367

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%