1-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one

• ChemBase ID: 86618
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c2c(cccc2)Cl)cc(o1)C(=O)C
• Canonical SMILES: Clc1ccccc1c1noc(c1)C(=O)C
• InChI: InChI=1S/C11H8ClNO2/c1-7(14)11-6-10(13-15-11)8-4-2-3-5-9(8)12/h2-6H,1H3
• InChIKey: CUPPFKWMKGFBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]ethanone
• Synonyms: 1-[3-(2-chlorophenyl)isoxazol-5-yl]ethan-1-one

Database IDs

• MDL Number: MFCD02090515
• PubChem SID: 162073734
• PubChem CID: 2799596

CALCULATED PROPERTIES

• Acid pKa: 13.493994
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4525602
• LogD (pH = 7.4): 2.45256
• Log P: 2.4525602
• Molar Refractivity: 57.3493 cm^3
• Polarizability: 22.888748 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true