ethyl 3-(4-chlorophenyl)-2-oxopropanoate

• ChemBase ID: 77592
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: O(C(=O)C(=O)Cc1ccc(cc1)Cl)CC
• Canonical SMILES: CCOC(=O)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: SSYWONPQBLHLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-chlorophenyl)-2-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-chlorophenyl)-2-oxopropanoate
• Synonyms: Ethyl 3-(4-chlorophenyl)pyruvate; Ethyl 3-(4-chlorophenyl)-2-oxopropanoate, tech

Database IDs

• CAS Number: 99334-10-8
• MDL Number: MFCD01934863
• PubChem SID: 162042464
• PubChem CID: 2736395

CALCULATED PROPERTIES

• Acid pKa: 12.319018
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2402937
• LogD (pH = 7.4): 3.2402885
• Log P: 3.2402937
• Molar Refractivity: 57.0341 cm^3
• Polarizability: 22.27705 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/0.9mm

Safety Information

• Storage Warning: Irritant