3-butyl-1-methyl-1H-imidazol-3-ium nitrate

• ChemBase ID: 300979
• Molecular Formular: C8H15N3O3
• Molecular Mass: 201.223
• Monoisotopic Mass: 201.11134136
• SMILES: [n+]1(cn(cc1)C)CCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C8H15N2.NO3/c1-3-4-5-10-7-6-9(2)8-10;2-1(3)4/h6-8H,3-5H2,1-2H3;/q+1;-1
• InChIKey: WPHIMOZSRUCGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-1H-imidazol-3-ium nitrate
• IUPAC Traditional name: C4mim nitrate
• Synonyms: 1-n-Butyl-3-methylimidazolium nitrate; 1-butyl-3-methylimidazolium nitrate

Database IDs

• CAS Number: 179075-88-8
• MDL Number: MFCD08457696

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: 16.442808 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: UN1479
• Hazard Class: 5.1
• Packing Group: II
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS03; GHS07
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P221-P210-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%