1-methyl-1H-imidazole-4-carbonyl chloride hydrochloride

• ChemBase ID: 88280
• Molecular Formular: C5H6Cl2N2O
• Molecular Mass: 181.01994
• Monoisotopic Mass: 179.98571818
• SMILES: n1(cc(nc1)C(=O)Cl)C.Cl
• Canonical SMILES: Cn1cc(nc1)C(=O)Cl.Cl
• InChI: InChI=1S/C5H5ClN2O.ClH/c1-8-2-4(5(6)9)7-3-8;/h2-3H,1H3;1H
• InChIKey: HVVHNDCZXDNLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 1-methylimidazole-4-carbonyl chloride hydrochloride
• Synonyms: 4-(Chlorocarbonyl)-1-methyl-1H-imidazole hydrochloride; 1-Methyl-1H-imidazole-4-carbonyl chloride hydrochloride

Database IDs

• PubChem SID: 162104577
• PubChem CID: 51341981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62906665
• LogD (pH = 7.4): 0.65487355
• Log P: 0.6552147
• Molar Refractivity: 34.6522 cm^3
• Polarizability: 12.770158 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive