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

• ChemBase ID: 810927
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: o1c(nc(c1)C(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: DRGDGJIFGJFXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-(4-CHLORO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 78979-62-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2900875
• LogD (pH = 7.4): 3.2900875
• Log P: 3.0900874
• Molar Refractivity: 73.0757 cm^3
• Polarizability: 24.765472 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%