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

• ChemBase ID: 94835
• Molecular Formular: C11H10BrFO3
• Molecular Mass: 289.0977032
• Monoisotopic Mass: 287.9797344
• SMILES: O=C(c1ccccc1)C(Br)(C(=O)OCC)F
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccccc1)(Br)F
• InChI: InChI=1S/C11H10BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: GCOHYTBAQVEMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-fluoro-3-oxo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-bromo-2-fluoro-3-oxo-3-phenylpropanoate
• Synonyms: Ethyl 2-bromo-2-fluoro-3-oxo-3-phenylpropionate; Ethyl benzoyl(bromo)fluoroacetate; Ethyl 2-bromo-2-fluoro-3-oxo-3-phenylpropanoate 98%

Database IDs

• CAS Number: 139101-23-8
• MDL Number: MFCD03844745
• PubChem SID: 162081489
• PubChem CID: 15685347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8134367
• LogD (pH = 7.4): 2.8134367
• Log P: 2.8134367
• Molar Refractivity: 60.1765 cm^3
• Polarizability: 23.036785 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant