ethyl 2,3-dibromo-3-phenylpropanoate

• ChemBase ID: 86990
• Molecular Formular: C11H12Br2O2
• Molecular Mass: 336.01978
• Monoisotopic Mass: 333.92040362
• SMILES: O=C(C(C(c1ccccc1)Br)Br)OCC
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)Br)Br
• InChI: InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
• InChIKey: CCYOCUPSKJUNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dibromo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2,3-dibromo-3-phenylpropanoate
• Synonyms: ethyl 2,3-dibromo-3-phenylpropanoate

Database IDs

• CAS Number: 5464-70-0
• MDL Number: MFCD00017860
• PubChem SID: 162074106
• PubChem CID: 225735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.848377
• LogD (pH = 7.4): 3.848377
• Log P: 3.848377
• Molar Refractivity: 66.253 cm^3
• Polarizability: 25.93192 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true