4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]-1H-imidazole

• ChemBase ID: 82402
• Molecular Formular: C10H6Cl4N2
• Molecular Mass: 295.98004
• Monoisotopic Mass: 293.92850892
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H6Cl4N2/c11-7-2-1-6(3-8(7)12)4-16-5-15-9(13)10(16)14/h1-3,5H,4H2
• InChIKey: JGBKMILMRQFPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]imidazole
• Synonyms: 4,5-dichloro-1-(3,4-dichlorobenzyl)-1H-imidazole

Database IDs

• MDL Number: MFCD00123037
• PubChem SID: 162069521
• PubChem CID: 736729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1527863
• LogD (pH = 7.4): 4.1542726
• Log P: 4.1542916
• Molar Refractivity: 68.8037 cm^3
• Polarizability: 26.282547 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true