methyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 253483
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: C(=O)(CC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-3-2-4-8(12)5-7/h2-5H,6H2,1H3
• InChIKey: UEZWIRYNFIAZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD10478941
• PubChem SID: 164309393
• PubChem CID: 308125

CALCULATED PROPERTIES

• Acid pKa: 8.928412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6954517
• LogD (pH = 7.4): 2.6829448
• Log P: 2.6956136
• Molar Refractivity: 57.7248 cm^3
• Polarizability: 22.394663 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%