ethyl 4-bromo-3-oxopentanoate

• ChemBase ID: 54379
• Molecular Formular: C7H11BrO3
• Molecular Mass: 223.06444
• Monoisotopic Mass: 221.98915621
• SMILES: C(C(=O)C(Br)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(Br)C
• InChI: InChI=1S/C7H11BrO3/c1-3-11-7(10)4-6(9)5(2)8/h5H,3-4H2,1-2H3
• InChIKey: GRRGNEZVXPTAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-oxopentanoate
• IUPAC Traditional name: ethyl 4-bromo-3-oxopentanoate
• Synonyms: Ethyl 4-bromo-3-oxopentanoate

Database IDs

• CAS Number: 36187-69-6
• MDL Number: MFCD17014835
• PubChem SID: 162059142
• PubChem CID: 12780443

CALCULATED PROPERTIES

• Acid pKa: 8.774607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7925831
• LogD (pH = 7.4): 1.7748798
• Log P: 1.7928135
• Molar Refractivity: 44.2872 cm^3
• Polarizability: 17.416924 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; 97%