1-(2-phenyl-1H-imidazol-5-yl)ethan-1-one

• ChemBase ID: 803474
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(C)c1[nH]c(nc1)c1ccccc1
• Canonical SMILES: CC(=O)c1cnc([nH]1)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-8(14)10-7-12-11(13-10)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)
• InChIKey: ZGCXXRSIQVDAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenyl-1H-imidazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-phenyl-3H-imidazol-4-yl)ethanone
• Synonyms: 1-(2-PHENYL-1H-IMIDAZOL-5-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.051718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3004243
• LogD (pH = 7.4): 1.3480304
• Log P: 1.3571947
• Molar Refractivity: 64.3947 cm^3
• Polarizability: 21.157925 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%