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

• ChemBase ID: 57361
• Molecular Formular: C12H10Cl2O4
• Molecular Mass: 289.1114
• Monoisotopic Mass: 287.99561416
• SMILES: c1(c(ccc(c1)Cl)C(=O)CC(=O)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H10Cl2O4/c1-2-18-12(17)11(16)6-10(15)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3
• InChIKey: YVLZWVABZPQWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478868-68-7
• MDL Number: MFCD03411528
• PubChem SID: 162062124
• PubChem CID: 22997478

CALCULATED PROPERTIES

• Acid pKa: 7.951108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6549327
• LogD (pH = 7.4): 3.5489562
• Log P: 3.6564662
• Molar Refractivity: 67.2782 cm^3
• Polarizability: 26.184515 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%