ethyl 4-(4-bromobenzoyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 41001
• Molecular Formular: C13H10BrNO4
• Molecular Mass: 324.1268
• Monoisotopic Mass: 322.97931981
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H10BrNO4/c1-2-18-13(17)11-10(7-19-15-11)12(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
• InChIKey: YQOIILPCBXYPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-bromobenzoyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(4-bromobenzoyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(4-bromobenzoyl)-3-isoxazolecarboxylate

Database IDs

• CAS Number: 338408-83-6
• MDL Number: MFCD00664751
• PubChem SID: 162045764
• PubChem CID: 2763748

CALCULATED PROPERTIES

• Acid pKa: 19.47592
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1120322
• LogD (pH = 7.4): 3.1120322
• Log P: 3.1120322
• Molar Refractivity: 72.1002 cm^3
• Polarizability: 27.20915 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%