methyl 3-(3-bromophenyl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 311214
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: c1(c(noc1)c1cc(Br)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1conc1c1cccc(c1)Br
• InChI: InChI=1S/C11H8BrNO3/c1-15-11(14)9-6-16-13-10(9)7-3-2-4-8(12)5-7/h2-6H,1H3
• InChIKey: BUKSPGJBGRSIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-bromophenyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(3-bromophenyl)-1,2-oxazole-4-carboxylate
• Synonyms: methyl 3-(3-bromophenyl)isoxazole-4-carboxylate

Database IDs

• CAS Number: 267651-85-4
• MDL Number: MFCD01655069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1430964
• LogD (pH = 7.4): 3.1430964
• Log P: 3.1430964
• Molar Refractivity: 61.9123 cm^3
• Polarizability: 24.519003 Å^3
• Polar Surface Area: 52.33 Å^2