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

• ChemBase ID: 261596
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(Br)cccc1
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1Br
• InChI: InChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3
• InChIKey: VKMVKAZSQQFHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11188864
• PubChem SID: 164317506
• PubChem CID: 43119003

CALCULATED PROPERTIES

• Acid pKa: 7.835114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8583198
• LogD (pH = 7.4): 2.7245982
• Log P: 2.8603215
• Molar Refractivity: 60.5428 cm^3
• Polarizability: 23.40613 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%