1-methyl-1H-imidazole-5-carbonyl chloride hydrochloride

• ChemBase ID: 80745
• Molecular Formular: C5H6Cl2N2O
• Molecular Mass: 181.01994
• Monoisotopic Mass: 179.98571818
• SMILES: n1(c(cnc1)C(=O)Cl)C.Cl
• Canonical SMILES: Cn1cncc1C(=O)Cl.Cl
• InChI: InChI=1S/C5H5ClN2O.ClH/c1-8-3-7-2-4(8)5(6)9;/h2-3H,1H3;1H
• InChIKey: IRADJQMSOFSMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carbonyl chloride hydrochloride
• IUPAC Traditional name: 3-methylimidazole-4-carbonyl chloride hydrochloride
• Synonyms: 5-(Chlorocarbonyl)-1-methyl-1H-imidazole hydrochloride; 1-Methyl-1H-imidazole-5-carbonyl chloride hydrochloride, tech; 1-methyl-1H-imidazole-5-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 343569-06-2
• MDL Number: MFCD03659705
• PubChem SID: 162067865
• PubChem CID: 2776553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1296727
• LogD (pH = 7.4): 0.18851812
• Log P: 0.18936554
• Molar Refractivity: 34.9017 cm^3
• Polarizability: 12.766917 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: Corrosive/Store under an inert atmosphere

Product Information

• Purity: 98%; TECH