ethyl (2Z)-2-bromo-4-oxobut-2-enoate

• ChemBase ID: 814453
• Molecular Formular: C6H7BrO3
• Molecular Mass: 207.02198
• Monoisotopic Mass: 205.95785608
• SMILES: C(=O)(/C(=C/C=O)/Br)OCC
• Canonical SMILES: CCOC(=O)/C(=C/C=O)/Br
• InChI: InChI=1S/C6H7BrO3/c1-2-10-6(9)5(7)3-4-8/h3-4H,2H2,1H3/b5-3-
• InChIKey: ILNVTWUGFYLLII-HYXAFXHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-bromo-4-oxobut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-bromo-4-oxobut-2-enoate
• Synonyms: (Z)-ethyl 2-bromo-4-oxobut-2-enoate

Database IDs

• CAS Number: 1196457-58-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.090165
• LogD (pH = 7.4): 1.090165
• Log P: 1.090165
• Molar Refractivity: 40.8086 cm^3
• Polarizability: 15.392135 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%