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

• ChemBase ID: 41398
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3
• InChIKey: GNKBFLQRYZPLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 451485-68-0
• MDL Number: MFCD03001316
• PubChem SID: 162046161
• PubChem CID: 2763945

CALCULATED PROPERTIES

• Acid pKa: 8.144853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6946313
• LogD (pH = 7.4): 2.6238017
• Log P: 2.6956136
• Molar Refractivity: 57.7248 cm^3
• Polarizability: 22.408562 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C
• Hydrophobicity(logP): 1.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%