2-[(Z)-2-phenylethenyl]-1H-imidazole

• ChemBase ID: 798990
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: [nH]1c(ncc1)/C=C\c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C\c1ncc[nH]1
• InChI: InChI=1S/C11H10N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-9H,(H,12,13)/b7-6-
• InChIKey: OPHSKKPSEMOQLM-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-2-phenylethenyl]-1H-imidazole
• IUPAC Traditional name: 2-[(Z)-2-phenylethenyl]-1H-imidazole
• Synonyms: (Z)-2-styryl-1H-imidazole

Database IDs

• CAS Number: 13682-34-3

CALCULATED PROPERTIES

• Acid pKa: 12.8246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6401585
• LogD (pH = 7.4): 2.3721619
• Log P: 2.4199724
• Molar Refractivity: 53.8697 cm^3
• Polarizability: 20.364094 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%