ethyl 4-(2-chlorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 263674
• Molecular Formular: C12H11ClO4
• Molecular Mass: 254.66634
• Monoisotopic Mass: 254.03458651
• SMILES: C(=O)(CC(=O)C(=O)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
• InChIKey: CYWSDZSLUSCKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chlorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(2-chlorophenyl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(2-chlorophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD01935971
• PubChem SID: 164319584
• PubChem CID: 43186905

CALCULATED PROPERTIES

• Acid pKa: 8.14427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.051438
• LogD (pH = 7.4): 2.980521
• Log P: 3.0524216
• Molar Refractivity: 62.4734 cm^3
• Polarizability: 24.232544 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%