1-(2-bromophenyl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 267577
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: C(=O)(c1c(Br)cccc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccccc1Br)Cn1cncc1
• InChI: InChI=1S/C11H9BrN2O/c12-10-4-2-1-3-9(10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2
• InChIKey: WQJDZTJXSILHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12061379
• PubChem SID: 164323487
• PubChem CID: 43797854

CALCULATED PROPERTIES

• Acid pKa: 14.826253
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5545341
• LogD (pH = 7.4): 2.0190542
• Log P: 2.0794268
• Molar Refractivity: 61.434 cm^3
• Polarizability: 23.27422 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%