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

• ChemBase ID: 294691
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: CCOC(=O)c1c(ocn1)c1ccc(Br)cc1
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: IFMPSXDSMLDCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 5-(4-bromophenyl)oxazole-4-carboxylate; ETHYL 5-(4'-BROMOPHENYL)-1,3-OXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 127919-32-8
• MDL Number: MFCD02179427
• PubChem SID: 180680222
• PubChem CID: 2758809

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: 26.341795 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%