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

• ChemBase ID: 76185
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: n1c(c2ccccc2)cc(o1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: XTBXGZOVSCTNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 5-(Bromoacetyl)-3-phenylisoxazole; 2-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one

Database IDs

• CAS Number: 14731-14-7
• MDL Number: MFCD00173898
• PubChem SID: 162041093
• PubChem CID: 2735532

CALCULATED PROPERTIES

• Acid pKa: 12.908429
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5713546
• LogD (pH = 7.4): 2.5713532
• Log P: 2.5713546
• Molar Refractivity: 60.2812 cm^3
• Polarizability: 23.681852 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%