1-[2-(1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 253652
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2c(C(=O)C)cccc2)cncc1
• Canonical SMILES: CC(=O)c1ccccc1n1cncc1
• InChI: InChI=1S/C11H10N2O/c1-9(14)10-4-2-3-5-11(10)13-7-6-12-8-13/h2-8H,1H3
• InChIKey: CUBZSVCEOTUDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)phenyl]ethanone
• Synonyms: 1-[2-(1H-imidazol-1-yl)phenyl]ethanone

Database IDs

• CAS Number: 20513-61-5
• MDL Number: MFCD00127221
• PubChem SID: 164309562
• PubChem CID: 1473573

CALCULATED PROPERTIES

• Acid pKa: 16.028187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06965466
• LogD (pH = 7.4): 0.5318823
• Log P: 0.5694
• Molar Refractivity: 64.4092 cm^3
• Polarizability: 21.160698 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%