ethyl 2-bromo-2-phenylpropanoate

• ChemBase ID: 86835
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O=C(C(c1ccccc1)(Br)C)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(Br)C
• InChI: InChI=1S/C11H13BrO2/c1-3-14-10(13)11(2,12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
• InChIKey: OXUBOOPFXQOMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-phenylpropanoate
• IUPAC Traditional name: ethyl 2-bromo-2-phenylpropanoate
• Synonyms: Ethyl 2-bromo-2-phenylpropanoate

Database IDs

• CAS Number: 55004-59-6
• MDL Number: MFCD02180855
• PubChem SID: 162073951
• PubChem CID: 3778911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3713906
• LogD (pH = 7.4): 3.3713906
• Log P: 3.3713906
• Molar Refractivity: 58.9693 cm^3
• Polarizability: 23.000849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant