ethyl 5-(4-chlorophenyl)-5-oxopentanoate

• ChemBase ID: 813474
• Molecular Formular: C13H15ClO3
• Molecular Mass: 254.7094
• Monoisotopic Mass: 254.07097202
• SMILES: C(=O)(CCCC(=O)c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)CCCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClO3/c1-2-17-13(16)5-3-4-12(15)10-6-8-11(14)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: CUEHRFGRNQLXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-5-oxopentanoate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-5-oxopentanoate
• Synonyms: 5-(4-CHLORO-PHENYL)-5-OXO-PENTANOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 54029-03-7

CALCULATED PROPERTIES

• Acid pKa: 15.920423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9070714
• LogD (pH = 7.4): 2.9070714
• Log P: 2.9070714
• Molar Refractivity: 66.2776 cm^3
• Polarizability: 25.928099 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%