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

• ChemBase ID: 75683
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: n1coc(c1C(=O)OCC)c1ccc(cc1Cl)Cl
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-17-12(16)10-11(18-6-15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
• InChIKey: ZQOOJNKPAQTMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00105347
• PubChem SID: 162040601
• PubChem CID: 2739482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2365882
• LogD (pH = 7.4): 3.2365882
• Log P: 3.2365882
• Molar Refractivity: 67.7926 cm^3
• Polarizability: 27.357607 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant