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

• ChemBase ID: 141821
• Molecular Formular: C10H19IN2
• Molecular Mass: 294.17573
• Monoisotopic Mass: 294.05929662
• SMILES: CCCCCCn1cc[n+](c1)C.[I-]
• Canonical SMILES: CCCCCCn1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C10H19N2.HI/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: CZIUVCSYOGFUPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium iodide
• Synonyms: 1-Hexyl-3-methylimidazolium iodide; 1-n-Hexyl-3-methylimidazolium iodide; 碘化 1-己基-3-甲基咪唑

Database IDs

• CAS Number: 178631-05-5
• MDL Number: MFCD12964976
• PubChem SID: 162236055
• PubChem CID: 12036651

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.132729 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98% (HPLC); 98%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H19IN2

DETAILS

Sigma Aldrich - 713058

Packaging
5, 50 g in glass bottle