1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 42776
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-8(14)11-9(2)15-13-12(11)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: LWPHDEBMXBDBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 1-(5-Methyl-3-phenyl-4-isoxazolyl)-1-ethanone; 1-(5-Methyl-3-phenylisoxazol-4-yl)ethan-1-one; 4-Acetyl-5-methyl-3-phenylisoxazole 97%

Database IDs

• CAS Number: 19212-42-1
• MDL Number: MFCD00173901
• PubChem SID: 162047539
• PubChem CID: 318524

CALCULATED PROPERTIES

• Acid pKa: 14.423264
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1280744
• LogD (pH = 7.4): 2.1280756
• Log P: 2.1280758
• Molar Refractivity: 57.8167 cm^3
• Polarizability: 22.774683 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C; 56-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%