4-(hydroxymethyl)-1H-imidazol-1-ium chloride

• ChemBase ID: 302658
• Molecular Formular: C4H6ClN2O
• Molecular Mass: 133.55624
• Monoisotopic Mass: 133.0168655
• SMILES: c1c(nc[nH+]1)CO.[Cl-]
• Canonical SMILES: OCc1c[nH+]cn1.[Cl-]
• InChI: InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H
• InChIKey: WFNASTYGEKUMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1H-imidazol-1-ium chloride
• IUPAC Traditional name: 4-(hydroxymethyl)-1H-imidazol-1-ium chloride
• Synonyms: 4(5)-(Hydroxymethyl)imidazole hydrochloride; 4(5)-Imidazolemethanol hydrochloride; 4(5)-(羟基甲基)咪唑 盐酸盐

Database IDs

• CAS Number: 32673-41-9
• EC Number: 251-150-0
• MDL Number: MFCD00012697
• Beilstein Number: 3562041

CALCULATED PROPERTIES

• Acid pKa: 12.5558405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.83196294
• LogD (pH = 7.4): -0.8311159
• Log P: -0.8311021
• Molar Refractivity: 38.0122 cm^3
• Polarizability: 9.960313 Å^3
• Polar Surface Area: 49.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%