4-(3-chlorophenyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 803432
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: [nH]1c(nc(c1)c1cc(ccc1)Cl)C=O
• Canonical SMILES: O=Cc1[nH]cc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-1-2-7(4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: DZRNJFDZSDZRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-(3-chlorophenyl)-1H-imidazole-2-carbaldehyde
• Synonyms: 4-(3-CHLOROPHENYL)-1H-IMIDAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 10.541063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8673358
• LogD (pH = 7.4): 2.8702924
• Log P: 2.8706362
• Molar Refractivity: 54.6298 cm^3
• Polarizability: 21.857386 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%