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

• ChemBase ID: 57360
• Molecular Formular: C12H11ClO4
• Molecular Mass: 254.66634
• Monoisotopic Mass: 254.03458651
• SMILES: c1c(ccc(c1)Cl)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: BDFNRYGGOPNIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5814-38-0
• MDL Number: MFCD01935972
• PubChem SID: 162062123
• PubChem CID: 602482

CALCULATED PROPERTIES

• Acid pKa: 8.987489
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0522802
• LogD (pH = 7.4): 3.0413437
• Log P: 3.0524216
• Molar Refractivity: 62.4734 cm^3
• Polarizability: 24.220963 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%