ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate

• ChemBase ID: 810913
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: o1nc(cc1C(=O)OCC)c1c(cccc1)Br
• Canonical SMILES: CCOC(=O)c1onc(c1)c1ccccc1Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)11-7-10(14-17-11)8-5-3-4-6-9(8)13/h3-7H,2H2,1H3
• InChIKey: ZBZLONUIRIWFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate
• Synonyms: 3-(2-BROMO-PHENYL)-ISOXAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885273-64-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4199057
• LogD (pH = 7.4): 3.4199057
• Log P: 3.4199057
• Molar Refractivity: 66.5384 cm^3
• Polarizability: 26.34455 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%