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

• ChemBase ID: 249795
• Molecular Formular: C11H8Cl2O4
• Molecular Mass: 275.08482
• Monoisotopic Mass: 273.9799641
• SMILES: c1(C(=O)CC(=O)C(=O)OC)c(cc(cc1)Cl)Cl
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H8Cl2O4/c1-17-11(16)10(15)5-9(14)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3
• InChIKey: AANFKOMMZYTNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175711-73-6
• MDL Number: MFCD04967382
• PubChem SID: 164305705
• PubChem CID: 2771765

CALCULATED PROPERTIES

• Acid pKa: 7.95169
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.298127
• LogD (pH = 7.4): 3.1922758
• Log P: 3.2996583
• Molar Refractivity: 62.5296 cm^3
• Polarizability: 24.367794 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%