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

• ChemBase ID: 140877
• Molecular Formular: C14H27ClN2
• Molecular Mass: 258.83058
• Monoisotopic Mass: 258.18627655
• SMILES: CCCCCCCCCCn1cc[n+](c1)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: HTZVLLVRJHAJJF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-decyl-3-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-decyl-3-methylimidazolium chloride
• Synonyms: [C10MIM][Cl]; 1-Decyl-3-methylimidazolium chloride; 癸基甲基氯化咪唑

Database IDs

• CAS Number: 171058-18-7
• MDL Number: MFCD03427605
• PubChem SID: 162235115
• PubChem CID: 2734225

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.52143455
• LogD (pH = 7.4): 0.52143455
• Log P: 0.52143455
• Molar Refractivity: 70.3323 cm^3
• Polarizability: 27.515379 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.501

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• 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: ≥95.5%; 96%
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C14H27ClN2

DETAILS

Sigma Aldrich - 690597

Packaging
5, 50 g in poly bottle