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

• ChemBase ID: 114495
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(ncc(o1)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12(15)11-14-7-10(17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: IKSPPYJJAHLWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091665
• PubChem SID: 162099936
• PubChem CID: 13388478

CALCULATED PROPERTIES

• Log P: 2.6242383
• Molar Refractivity: 62.837 cm^3
• Polarizability: 25.423487 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6242383
• LogD (pH = 7.4): 2.6242383

PROPERTIES

Physical Property

• Partition Coefficient: 2.191

Product Information

• Purity: 95%