ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate

• ChemBase ID: 294348
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: O=C(OCC)CC(=O)c1ccc(Cl)cc1Cl
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
• InChIKey: QJVFFNRCSJWXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate

Database IDs

• CAS Number: 60868-41-9
• PubChem SID: 180679879
• PubChem CID: 542007

CALCULATED PROPERTIES

• Acid pKa: 9.556785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1338751
• LogD (pH = 7.4): 3.1309001
• Log P: 3.133913
• Molar Refractivity: 61.9322 cm^3
• Polarizability: 24.215637 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%