methyl 3-bromo-2,4-dioxo-4-phenylbutanoate

• ChemBase ID: 42255
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: C(=O)(C(C(=O)c1ccccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)C(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C11H9BrO4/c1-16-11(15)10(14)8(12)9(13)7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: ZLWZFMIPUOKDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2,4-dioxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 3-bromo-2,4-dioxo-4-phenylbutanoate
• Synonyms: Methyl 3-bromo-2,4-dioxo-4-phenylbutanoate; 3-Bromo-2,4-dioxo-4-phenylbutyric acid methyl ester; Methyl 3-bromo-2,4-dioxo-4-phenylbutyrate

Database IDs

• CAS Number: 59609-59-5
• MDL Number: MFCD00573907
• PubChem SID: 162047018
• PubChem CID: 2764337

CALCULATED PROPERTIES

• Acid pKa: 7.427994
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9114056
• LogD (pH = 7.4): 2.62958
• Log P: 2.9164975
• Molar Refractivity: 60.2927 cm^3
• Polarizability: 23.32371 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C; 110-112°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; >95%; 97%