1-benzyl-4,5-dichloro-1H-imidazole

• ChemBase ID: 82726
• Molecular Formular: C10H8Cl2N2
• Molecular Mass: 227.08992
• Monoisotopic Mass: 226.00645363
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1ccccc1
• InChI: InChI=1S/C10H8Cl2N2/c11-9-10(12)14(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: JSBXMVHZAMSFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,5-dichloro-1H-imidazole
• IUPAC Traditional name: 1-benzyl-4,5-dichloroimidazole
• Synonyms: 1-benzyl-4,5-dichloro-1H-imidazole

Database IDs

• MDL Number: MFCD00099939
• PubChem SID: 162069845
• PubChem CID: 561437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.944697
• LogD (pH = 7.4): 2.9461832
• Log P: 2.9462023
• Molar Refractivity: 59.1941 cm^3
• Polarizability: 22.391348 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true