ethyl 2,2-dichloro-3-oxobutanoate

• ChemBase ID: 291704
• Molecular Formular: C6H8Cl2O3
• Molecular Mass: 199.03192
• Monoisotopic Mass: 197.98504948
• SMILES: CC(=O)C(Cl)(Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(Cl)Cl
• InChI: InChI=1S/C6H8Cl2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
• InChIKey: BLLMZKROLCVGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dichloro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2,2-dichloro-3-oxobutanoate
• Synonyms: Ethyl 2,2-dichloro-3-oxobutanoate

Database IDs

• CAS Number: 6134-66-3
• MDL Number: MFCD00129136
• PubChem SID: 180677235
• PubChem CID: 80217

CALCULATED PROPERTIES

• Acid pKa: 16.313942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.136073
• LogD (pH = 7.4): 2.136073
• Log P: 2.136073
• Molar Refractivity: 42.0124 cm^3
• Polarizability: 16.546755 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%