ethyl 5-bromo-4-oxopentanoate

• ChemBase ID: 814195
• Molecular Formular: C7H11BrO3
• Molecular Mass: 223.06444
• Monoisotopic Mass: 221.98915621
• SMILES: C(=O)(CCC(=O)CBr)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)CBr
• InChI: InChI=1S/C7H11BrO3/c1-2-11-7(10)4-3-6(9)5-8/h2-5H2,1H3
• InChIKey: HZTCCISWRZQSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4-oxopentanoate
• IUPAC Traditional name: ethyl 5-bromo-4-oxopentanoate
• Synonyms: ethyl 5-bromo-4-oxopentanoate

Database IDs

• CAS Number: 14594-25-3

CALCULATED PROPERTIES

• Acid pKa: 16.562962
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1566837
• LogD (pH = 7.4): 1.1566837
• Log P: 1.1566837
• Molar Refractivity: 44.3425 cm^3
• Polarizability: 17.4154 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%