ethyl 2-bromo-3-oxo-3-phenylpropanoate

• ChemBase ID: 43508
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: C(C(=O)c1ccccc1)(C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C11H11BrO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChIKey: LYOCLQBWSNCBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-3-oxo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-bromo-3-oxo-3-phenylpropanoate
• Synonyms: Ethyl 2-bromo-3-oxo-3-phenylpropionate; Ethyl benzoyl(bromo)acetate; Ethyl 2-bromo-3-oxo-3-phenylpropanoate

Database IDs

• CAS Number: 55919-47-6
• MDL Number: MFCD08444026
• PubChem SID: 162048271
• PubChem CID: 237819

CALCULATED PROPERTIES

• Acid pKa: 8.904485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7505815
• LogD (pH = 7.4): 2.7373798
• Log P: 2.7507524
• Molar Refractivity: 59.6953 cm^3
• Polarizability: 23.146847 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%