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

• ChemBase ID: 40483
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(cc(no1)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: SOHVRTPQGGXAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-phenyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 1-(3-Phenyl-5-isoxazolyl)-1-ethanone; 5-Acetyl-3-phenylisoxazole; 1-(3-Phenylisoxazol-5yl)ethanone

Database IDs

• CAS Number: 2048-69-3
• MDL Number: MFCD00100033
• PubChem SID: 162045246
• PubChem CID: 2735264

CALCULATED PROPERTIES

• Acid pKa: 13.506746
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8485154
• LogD (pH = 7.4): 1.8485152
• Log P: 1.8485155
• Molar Refractivity: 52.5445 cm^3
• Polarizability: 21.01192 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108.5°C

Safety Information

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

Product Information

• Purity: >95%