ethyl 2-bromo-3-phenylpropanoate

• ChemBase ID: 168444
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1ccccc1CC(C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)Br
• InChI: InChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
• InChIKey: MVCUFNYFDQMSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-bromo-3-phenylpropanoate
• Synonyms: Ethyl 2-Bromo-3-phenylpropanoate; Ethyl 2-Bromo-3-phenylpropionate; Ethyl α-Bromohydrocinnamate; Ethyl α-Bromo-β-phenylpropionate 90%; ethyl 2-bromo-3-phenylpropanoate

Database IDs

• CAS Number: 39149-82-1
• MDL Number: MFCD01910053
• PubChem SID: 162262576
• PubChem CID: 4737529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2272859
• LogD (pH = 7.4): 3.2272859
• Log P: 3.2272859
• Molar Refractivity: 59.011 cm^3
• Polarizability: 23.000359 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Liquid
• Boiling Point: 110-115°C Oil Pump
• Hydrophobicity(logP): 3.061

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%