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

• ChemBase ID: 86628
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: n1c(c2ccc(cc2)Cl)cc(o1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1onc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7BrClNO2/c12-6-10(15)11-5-9(14-16-11)7-1-3-8(13)4-2-7/h1-5H,6H2
• InChIKey: OUHGJKFYGYXITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 258506-49-9
• MDL Number: MFCD00662759
• PubChem SID: 162073744
• PubChem CID: 2799661

CALCULATED PROPERTIES

• Acid pKa: 12.90846
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1753993
• LogD (pH = 7.4): 3.1753979
• Log P: 3.1753993
• Molar Refractivity: 65.086 cm^3
• Polarizability: 25.637524 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%