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

• ChemBase ID: 44688
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10ClNO4/c1-2-18-13(17)11-10(7-19-15-11)12(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
• InChIKey: MPFYSHFHHDAGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152754
• PubChem SID: 162049451
• PubChem CID: 24213902

CALCULATED PROPERTIES

• Acid pKa: 19.476831
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9473243
• LogD (pH = 7.4): 2.9473243
• Log P: 2.9473243
• Molar Refractivity: 69.2822 cm^3
• Polarizability: 26.217777 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%