1-butyl-2,3-dimethyl-1H-imidazol-3-ium chloride

• ChemBase ID: 139464
• Molecular Formular: C9H17ClN2
• Molecular Mass: 188.69768
• Monoisotopic Mass: 188.10802623
• SMILES: CCCCn1cc[n+](c1C)C.[Cl-]
• Canonical SMILES: CCCCn1cc[n+](c1C)C.[Cl-]
• InChI: InChI=1S/C9H17N2.ClH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: HHHYPTORQNESCU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dimethyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-butyl-1,2-dimethylimidazol-1-ium chloride
• Synonyms: 1-Butyl-2,3-dimethyl-1H-imidazol-3-ium chloride; BDiMIMCl; 1-Butyl-2,3-dimethylimidazolium chloride; 1-丁基-2,3-二甲基咪唑氯化物; 氯化 1-丁基-2,3-二甲基咪唑鎓

Database IDs

• CAS Number: 98892-75-2
• MDL Number: MFCD03093291
• PubChem SID: 162233712; 24851475; 24887272
• PubChem CID: 2734167

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5068161
• LogD (pH = 7.4): -2.5068161
• Log P: -2.5068161
• Molar Refractivity: 57.9327 cm^3
• Polarizability: 18.20823 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C; 89.5-93.2°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (AT); ≥97.0% (HPLC/AT); 95+%; 99%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C9H17ClN2

DETAILS

Sigma Aldrich - 78194

Other Notes
Ionic liquid suitable for use in strongly basic conditions, e.g. for oxidations and metathesis reactions1,2
Packaging
50 g in poly bottle
Physical form
ionic liquid

Sigma Aldrich - 19122

Other Notes
Ionic liquid suitable for use in strongly basic conditions, e.g. for oxidations and metathesis reactions1,2
Physical form
ionic liquid