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

• ChemBase ID: 152475
• Molecular Formular: C12H23ClN2
• Molecular Mass: 230.77742
• Monoisotopic Mass: 230.15497643
• SMILES: CCCCCCCC[n+]1ccn(c1)C.[Cl-]
• Canonical SMILES: CCCCCCCC[n+]1ccn(c1)C.[Cl-]
• InChI: InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: OXFBEEDAZHXDHB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-octyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-octyl-3-methylimidazolium chloride
• Synonyms: OMIMCl; 1-Methyl-3-octylimidazolium chloride; 1-Methyl-3-n-octylimidazolium chloride; 1-octyl-3-methylimidazolium chloride; 1-甲基-3-辛基氯化咪唑鎓

Database IDs

• CAS Number: 64697-40-1
• MDL Number: MFCD03095432
• PubChem SID: 162246620; 24890202
• PubChem CID: 2734223

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.01; 1.01 g/mL at 20 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.51

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C12H23ClN2

DETAILS

Sigma Aldrich - 95803

Other Notes
Lipophilic ionic liquid1
Packaging
5, 50 g in glass bottle