4-(chloromethyl)-2-(4-chlorophenyl)-1H-imidazole hydrochloride

• ChemBase ID: 238751
• Molecular Formular: C10H9Cl3N2
• Molecular Mass: 263.55086
• Monoisotopic Mass: 261.98313134
• SMILES: n1c([nH]cc1CCl)c1ccc(cc1)Cl.Cl
• Canonical SMILES: ClCc1c[nH]c(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H8Cl2N2.ClH/c11-5-9-6-13-10(14-9)7-1-3-8(12)4-2-7;/h1-4,6H,5H2,(H,13,14);1H
• InChIKey: FUBVGGWAJZPHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-chlorophenyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-chlorophenyl)-1H-imidazole hydrochloride
• Synonyms: 4-(chloromethyl)-2-(4-chlorophenyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD22378626
• PubChem SID: 164294661
• PubChem CID: 71756230

CALCULATED PROPERTIES

• Acid pKa: 12.186899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8163774
• LogD (pH = 7.4): 3.145739
• Log P: 3.1523046
• Molar Refractivity: 68.2639 cm^3
• Polarizability: 22.934288 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%