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

• ChemBase ID: 141824
• Molecular Formular: C8H15IN2
• Molecular Mass: 266.12257
• Monoisotopic Mass: 266.02799649
• SMILES: CCCCn1cc[n+](c1)C.[I-]
• Canonical SMILES: CCCCn1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: XREPTGNZZKNFQZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-butyl-3-methylimidazolium iodide
• Synonyms: 1-Butyl-3-methylimidazolium iodide; 1-丁基-3-甲基咪唑碘化物

Database IDs

• CAS Number: 65039-05-6
• MDL Number: MFCD08276307
• Beilstein Number: 5836286
• PubChem SID: 162236058
• PubChem CID: 11448496

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: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Impurities: ≤0.5% water
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤25 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤25 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C8H15IN2

DETAILS

Sigma Aldrich - 713066

Packaging
5, 50 g in glass bottle