1,3-bis(decyl)-2-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 80241
• Molecular Formular: C24H47ClN2
• Molecular Mass: 399.09638
• Monoisotopic Mass: 398.34277719
• SMILES: [n+]1(c(n(CCCCCCCCCC)cc1)C)CCCCCCCCCC.[Cl-]
• Canonical SMILES: CCCCCCCCCCn1cc[n+](c1C)CCCCCCCCCC.[Cl-]
• InChI: InChI=1S/C24H47N2.ClH/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1
• InChIKey: GJYWPRKIEORZLX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(decyl)-2-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1,3-bis(decyl)-2-methylimidazol-1-ium chloride
• Synonyms: 1,3-didecyl-2-methyl-1H-imidazol-3-ium chloride; 1,3-Didecyl-2-methylimidazolium chloride; 1,3-二癸基-2-甲基氯咪唑啉

Database IDs

• CAS Number: 70862-65-6
• EC Number: 274-948-0
• MDL Number: MFCD00216605
• PubChem SID: 24866979; 162067361
• PubChem CID: 2775940

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.151907
• LogD (pH = 7.4): 4.151907
• Log P: 4.151907
• Molar Refractivity: 127.0183 cm^3
• Polarizability: 45.897766 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C; 82 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 96%
• Grade: for surfactant analysis; purum p.a.
• Empirical Formula (Hill Notation): C24H47ClN2

DETAILS

Sigma Aldrich - 433780

Packaging
1 g in glass bottle

Sigma Aldrich - 36757

Other Notes
Titrant for the potentiometric titration of anionic surfactants1