ethyl 4-bromo-1,3-oxazole-5-carboxylate

• ChemBase ID: 289509
• Molecular Formular: C6H6BrNO3
• Molecular Mass: 220.02074
• Monoisotopic Mass: 218.95310506
• SMILES: O=C(c1c(Br)nco1)OCC
• Canonical SMILES: CCOC(=O)c1ocnc1Br
• InChI: InChI=1S/C6H6BrNO3/c1-2-10-6(9)4-5(7)8-3-11-4/h3H,2H2,1H3
• InChIKey: ARPHYGHAUCJWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 4-bromooxazole-5-carboxylate

Database IDs

• CAS Number: 1258283-17-8
• MDL Number: MFCD20260216
• PubChem SID: 180675040
• PubChem CID: 57345812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1696979
• LogD (pH = 7.4): 1.1696979
• Log P: 1.1696979
• Molar Refractivity: 41.8838 cm^3
• Polarizability: 15.844151 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%