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

• ChemBase ID: 73878
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: n1c(c2ccc(cc2)Cl)c(c(o1)C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1C(=O)C)C
• InChI: InChI=1S/C12H10ClNO2/c1-7(15)11-8(2)16-14-12(11)9-3-5-10(13)6-4-9/h3-6H,1-2H3
• InChIKey: XSAMMAPYCPHHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
• Synonyms: 4-Acetyl-3-(4-chlorophenyl)-5-methylisoxazole; 1-[3-(4-chlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one

Database IDs

• CAS Number: 169814-48-6
• MDL Number: MFCD01313507
• PubChem SID: 162038797
• PubChem CID: 2735240

CALCULATED PROPERTIES

• Acid pKa: 14.423259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.732119
• LogD (pH = 7.4): 2.7321203
• Log P: 2.7321205
• Molar Refractivity: 62.6215 cm^3
• Polarizability: 24.634663 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%