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

• ChemBase ID: 249095
• Molecular Formular: C13H11Cl2NO3
• Molecular Mass: 300.13734
• Monoisotopic Mass: 299.01159858
• SMILES: c1(nc(oc1C)c1cc(c(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)11-7(2)19-12(16-11)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3
• InChIKey: VOSIHJUSTXLXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305005
• PubChem CID: 71758662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8936932
• LogD (pH = 7.4): 3.8936934
• Log P: 3.8936934
• Molar Refractivity: 83.0302 cm^3
• Polarizability: 28.477686 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%