5-(chloromethyl)-2-phenyl-1H-imidazole

• ChemBase ID: 814303
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1c(ncc1CCl)c1ccccc1
• Canonical SMILES: ClCc1cnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)
• InChIKey: OFAQOQOKFYLZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-(chloromethyl)-2-phenyl-3H-imidazole
• Synonyms: 5-(chloromethyl)-2-phenyl-1H-imidazole

Database IDs

• CAS Number: 57118-89-5

CALCULATED PROPERTIES

• Acid pKa: 11.891224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9005327
• LogD (pH = 7.4): 2.3731053
• Log P: 2.3867893
• Molar Refractivity: 63.8588 cm^3
• Polarizability: 21.060356 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%