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

• ChemBase ID: 139465
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: CCn1cc[n+](c1C)C.[Cl-]
• Canonical SMILES: CCn1cc[n+](c1C)C.[Cl-]
• InChI: InChI=1S/C7H13N2.ClH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: NUJYCYLTUXYHQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-ethyl-1,2-dimethylimidazol-1-ium chloride
• Synonyms: 1-Ethyl-2,3-dimethylimidazolium chloride; 氯化 1-乙基-2,3-二甲基咪唑鎓

Database IDs

• CAS Number: 92507-97-6
• MDL Number: MFCD03093290
• PubChem SID: 24887262; 162233713
• PubChem CID: 2734165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4739072
• LogD (pH = 7.4): -3.4739072
• Log P: -3.4739072
• Molar Refractivity: 48.8077 cm^3
• Polarizability: 14.520317 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%
• Empirical Formula (Hill Notation): C7H13ClN2

DETAILS

Sigma Aldrich - 78151

Packaging
5, 50 g in poly bottle