1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one

• ChemBase ID: 40041
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(cc(no1)c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1)C(=O)C
• InChI: InChI=1S/C11H8ClNO2/c1-7(14)11-6-10(13-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3
• InChIKey: UFMZTZBXSLVZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethanone
• Synonyms: 1-[3-(4-Chlorophenyl)-5-isoxazolyl]-1-ethanone

Database IDs

• CAS Number: 37091-33-1
• MDL Number: MFCD00662755
• PubChem SID: 162044804
• PubChem CID: 2745925

CALCULATED PROPERTIES

• Acid pKa: 13.506776
• 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: 22.87461 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%