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

• ChemBase ID: 41094
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: C(=O)(CC(=O)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
• InChIKey: PIULUHUQDVELBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39757-35-2
• MDL Number: MFCD03001315
• PubChem SID: 162045857
• PubChem CID: 308124

CALCULATED PROPERTIES

• Acid pKa: 8.9880705
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6954725
• LogD (pH = 7.4): 2.6845503
• Log P: 2.6956136
• Molar Refractivity: 57.7248 cm^3
• Polarizability: 22.397072 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%