ethyl 3-(4-bromophenyl)-3-oxopropanoate

• ChemBase ID: 152994
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: CCOC(=O)CC(=O)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: PBDYXCKRDRCJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(4-bromophenyl)-3-oxopropanoate; Ethyl (4-bromobenzoyl)acetate; (4-溴苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 26510-95-2
• MDL Number: MFCD00231243
• PubChem SID: 24879804; 162247135
• PubChem CID: 2757149

CALCULATED PROPERTIES

• Acid pKa: 10.663467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6945734
• LogD (pH = 7.4): 2.69434
• Log P: 2.6945765
• Molar Refractivity: 59.9454 cm^3
• Polarizability: 23.226957 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-269 °C(lit.)
• Density: 1.432 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5700(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; 95+%
• Linear Formula: BrC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559202

Packaging
1, 5 g in glass bottle