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

• ChemBase ID: 264069
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: C(=O)(CC(=O)c1ccc(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
• InChIKey: JLRNIIRSSQRNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06740811
• PubChem SID: 164319979
• PubChem CID: 4737230

CALCULATED PROPERTIES

• Acid pKa: 9.03536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.860195
• LogD (pH = 7.4): 2.8503866
• Log P: 2.8603215
• Molar Refractivity: 60.5428 cm^3
• Polarizability: 23.403395 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%