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

• ChemBase ID: 156642
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: Cn1cc[n+](c1Cl)C.[Cl-]
• Canonical SMILES: Cn1cc[n+](c1Cl)C.[Cl-]
• InChI: InChI=1S/C5H8ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H,1-2H3;1H/q+1;/p-1
• InChIKey: PTDNHYVEBIHJBK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 2-chloro-1,3-dimethylimidazol-1-ium chloride
• Synonyms: 2-Chloro-1,3-dimethylimidazolidinium chloride; 2-氯-1,3-二甲基氯化咪唑啉

Database IDs

• CAS Number: 37091-73-9
• MDL Number: MFCD00137463
• Beilstein Number: 5165131
• PubChem SID: 24854635; 162250779
• PubChem CID: 11126651

CALCULATED PROPERTIES

• Acid pKa: 19.387173
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.0397656
• LogD (pH = 7.4): -3.0397656
• Log P: -3.0397656
• Molar Refractivity: 44.771 cm^3
• Polarizability: 12.955489 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Grade: purum
• Empirical Formula (Hill Notation): C5H10Cl2N2

DETAILS

Sigma Aldrich - 24374

Other Notes
Intermediate for preparing various peptide coupling reagents1; Powerful dehydrating agent2,3