1-(4-chloro-2-fluorophenyl)-2-(1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 270195
• Molecular Formular: C11H8ClFN2O
• Molecular Mass: 238.6454232
• Monoisotopic Mass: 238.03091879
• SMILES: c1(C(=O)Cc2ncc[nH]2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)Cc1ncc[nH]1
• InChI: InChI=1S/C11H8ClFN2O/c12-7-1-2-8(9(13)5-7)10(16)6-11-14-3-4-15-11/h1-5H,6H2,(H,14,15)
• InChIKey: RITCAVWUWNDCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluorophenyl)-2-(1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-fluorophenyl)-2-(1H-imidazol-2-yl)ethanone
• Synonyms: 1-(4-chloro-2-fluorophenyl)-2-(1H-imidazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11211885
• PubChem SID: 164326105
• PubChem CID: 43162761

CALCULATED PROPERTIES

• Acid pKa: 10.91355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1347752
• LogD (pH = 7.4): 2.363484
• Log P: 2.3710546
• Molar Refractivity: 58.6359 cm^3
• Polarizability: 22.092064 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%