ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 54112
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: o1c(cc(C(=O)OCC)n1)C(=O)CBr
• Canonical SMILES: CCOC(=O)c1noc(c1)C(=O)CBr
• InChI: InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
• InChIKey: GUYZRQOTADGHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate; Ethyl 5-(bromoacetyl)-1,2-oxazole-3-carboxylate; 5-(Bromoacetyl)-3-(ethoxycarbonyl)isoxazole; Ethyl 5-(bromoacetyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 104776-74-1
• MDL Number: MFCD00173773
• PubChem SID: 162058875
• PubChem CID: 2736373

CALCULATED PROPERTIES

• Acid pKa: 12.700818
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0844141
• LogD (pH = 7.4): 1.084412
• Log P: 1.0844141
• Molar Refractivity: 51.9189 cm^3
• Polarizability: 19.472698 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%