1-methyl-3-propyl-1H-imidazol-3-ium iodide

• ChemBase ID: 140132
• Molecular Formular: C7H13IN2
• Molecular Mass: 252.09599
• Monoisotopic Mass: 252.01234643
• SMILES: CCC[n+]1ccn(c1)C.[I-]
• Canonical SMILES: CCC[n+]1ccn(c1)C.[I-]
• InChI: InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: IVCMUVGRRDWTDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-methyl-1-propylimidazol-1-ium iodide
• Synonyms: 1-Methyl-3-propylimidazolium iodide; 1-Methyl-3-n-propylimidazolium iodide; 1-Methyl-3-propylimidazolium iodide; 1-甲基-3-丙基碘化咪唑鎓; 1-甲基-3-正丙基咪唑啉碘化物

Database IDs

• CAS Number: 119171-18-5
• MDL Number: MFCD08276385
• PubChem SID: 162234376; 24873050
• PubChem CID: 12971008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5905461
• LogD (pH = 7.4): -2.5905461
• Log P: -2.5905461
• Molar Refractivity: 38.1253 cm^3
• Polarizability: 14.598796 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 301-304°C
• Flash Point: >110°C(230°F)
• Density: 1.54

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Impurities: ≤0.3% water; ≤50 mg/kg chloride and bromide
• Empirical Formula (Hill Notation): C7H13IN2

DETAILS

Sigma Aldrich - 49637

Application
Non-aqueous electrolyte for dye-sensitized solar cells1.
Packaging
5, 50 g in poly bottle