ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 797180
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: o1nc(cc1c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: CJQWCZKLLDAKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 81282-12-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2551975
• LogD (pH = 7.4): 3.2551975
• Log P: 3.0551977
• Molar Refractivity: 63.7204 cm^3
• Polarizability: 25.424778 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%