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

• ChemBase ID: 57353
• Molecular Formular: C12H10Cl2O4
• Molecular Mass: 289.1114
• Monoisotopic Mass: 287.99561416
• SMILES: c1c(ccc(c1Cl)Cl)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2O4/c1-2-18-12(17)11(16)6-10(15)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3
• InChIKey: MGKHGIRYXQBVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93618-67-8
• MDL Number: MFCD01935976
• PubChem SID: 162062116
• PubChem CID: 10017017

CALCULATED PROPERTIES

• Acid pKa: 8.743733
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6562185
• LogD (pH = 7.4): 3.6372309
• Log P: 3.6564662
• Molar Refractivity: 67.2782 cm^3
• Polarizability: 26.19687 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false