1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 75201
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: Clc1ccc(c(c1)Cl)C(=O)Cn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Cn1cncc1
• InChI: InChI=1S/C11H8Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7H,6H2
• InChIKey: YAEYBUZMILPYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanone
• Synonyms: 2',4'-Dichloro-2-(1H-imidazol-1-yl)acetophenone; 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one; 1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanone

Database IDs

• CAS Number: 46503-52-0
• MDL Number: MFCD00617550
• PubChem SID: 162040119
• PubChem CID: 32232

CALCULATED PROPERTIES

• Acid pKa: 14.707783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.993871
• LogD (pH = 7.4): 2.4583912
• Log P: 2.5187635
• Molar Refractivity: 63.4208 cm^3
• Polarizability: 24.28255 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%