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

• ChemBase ID: 139978
• Molecular Formular: C10H19ClN2
• Molecular Mass: 202.72426
• Monoisotopic Mass: 202.1236763
• SMILES: CCCCCCn1cc[n+](c1)C.[Cl-]
• Canonical SMILES: CCCCCCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=1S/C10H19N2.ClH/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: NKRASMXHSQKLHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium chloride
• Synonyms: HMIMCl; 1-Hexyl-3-methylimidazolium chloride; 1-n-Hexyl-3-methylimidazolium chloride; 1-己基-3-甲基氯化咪唑鎓; 1-正己基-3-甲基酰亚胺氯化物

Database IDs

• CAS Number: 171058-17-6
• MDL Number: MFCD03093289
• Beilstein Number: 8356525
• PubChem SID: 24889010; 24849644; 162234224
• PubChem CID: 2734163

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

Physical Property

• Refractive Index: 1.5165

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); ≥98.5% (HPLC); 98%
• Concentration: 50%±1% in acetonitrile
• Impurities: ≤1000 ppm water
• Empirical Formula (Hill Notation): C10H19ClN2

DETAILS

Sigma Aldrich - 15689

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 87929

Other Notes
Ionic liquid employed in the catalytic, solvent-free alkylation;1,2 catalyst for polymerization of olefins.2
Packaging
5, 50 g in poly bottle
Physical form
Ionic solvent, liquid salt