ethyl 4-(4-chlorophenyl)-4-oxobutanoate

• ChemBase ID: 815798
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C(=O)(CCC(=O)c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
• InChIKey: YKJFOAUMSHLSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-chlorophenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-(4-chlorophenyl)-4-oxobutanoate
• Synonyms: 4-(4-CHLORO-PHENYL)-4-OXO-BUTYRIC ACID ETHYL ESTER

Database IDs

• CAS Number: 53503-49-4

CALCULATED PROPERTIES

• Acid pKa: 13.559876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4625027
• LogD (pH = 7.4): 2.4625025
• Log P: 2.4625027
• Molar Refractivity: 61.6766 cm^3
• Polarizability: 24.095083 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%