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

• ChemBase ID: 75798
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: n1coc(c1C(=O)OC)c1cc(ccc1)Cl
• Canonical SMILES: COC(=O)c1ncoc1c1cccc(c1)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-15-11(14)9-10(16-6-13-9)7-3-2-4-8(12)5-7/h2-6H,1H3
• InChIKey: PSEFUIFASINPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89204-92-2
• MDL Number: MFCD09800995
• PubChem SID: 162040716
• PubChem CID: 26370194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2757356
• LogD (pH = 7.4): 2.2757356
• Log P: 2.2757356
• Molar Refractivity: 58.2392 cm^3
• Polarizability: 23.587523 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant