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

• ChemBase ID: 75825
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: n1coc(c1C(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: XAZCYGPJBWGQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127919-28-2
• MDL Number: MFCD00085064
• PubChem SID: 162040743
• PubChem CID: 2739479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8325436
• LogD (pH = 7.4): 2.8325436
• Log P: 2.6325436
• Molar Refractivity: 62.9878 cm^3
• Polarizability: 25.423601 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%