ethyl 5-(3-bromophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 811018
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: o1cnc(c1c1cc(ccc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncoc1c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: QBOUJAYOCAOVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-bromophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(3-bromophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 5-(3-BROMO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885274-09-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9972515
• LogD (pH = 7.4): 2.9972515
• Log P: 2.7972515
• Molar Refractivity: 65.8058 cm^3
• Polarizability: 26.342566 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%