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

• ChemBase ID: 813221
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: o1nc(cc1C(=O)OCC)c1cc(ccc1)Cl
• Canonical SMILES: CCOC(=O)c1onc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12(15)11-7-10(14-17-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: QMYVHLLMVWKRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 378203-27-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2551975
• LogD (pH = 7.4): 3.2551975
• Log P: 3.2551975
• Molar Refractivity: 63.7204 cm^3
• Polarizability: 25.419128 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%