2-benzyl-5-chloro-1H-imidazole

• ChemBase ID: 803492
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1c(ncc1Cl)Cc1ccccc1
• Canonical SMILES: Clc1cnc([nH]1)Cc1ccccc1
• InChI: InChI=1S/C10H9ClN2/c11-9-7-12-10(13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)
• InChIKey: LDQQYTDTNODRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-chloro-1H-imidazole
• IUPAC Traditional name: 2-benzyl-4-chloro-3H-imidazole
• Synonyms: 2-BENZYL-5-CHLORO-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 10.429222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7299391
• LogD (pH = 7.4): 2.1213467
• Log P: 2.1312356
• Molar Refractivity: 52.9813 cm^3
• Polarizability: 20.391119 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%