ethyl 2-chloro-3-oxopropanoate

• ChemBase ID: 168471
• Molecular Formular: C5H7ClO3
• Molecular Mass: 150.56028
• Monoisotopic Mass: 150.00837176
• SMILES: C(C(=O)OCC)(Cl)C=O
• Canonical SMILES: CCOC(=O)C(C=O)Cl
• InChI: InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3
• InChIKey: DWXKSCKBUSAOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-oxopropanoate
• IUPAC Traditional name: ethyl 2-chloro-3-oxopropanoate
• Synonyms: 2-Chloro-3-oxo-propanoic Acid Ethyl Ester; 2-Chloro-3-oxopropanoic Acid Ethyl Ester; Ethyl 2-Chloro-2-formylacetate; Ethyl α-Formyl-α-chloroacetate; Ethyl 2-Chloro-2-formylacetateTechnical Grade, 5% Suspension in Benzene

Database IDs

• CAS Number: 33142-21-1
• PubChem SID: 162262603
• PubChem CID: 118030

CALCULATED PROPERTIES

• Acid pKa: 7.314847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6458064
• LogD (pH = 7.4): 0.30717602
• Log P: 0.65240186
• Molar Refractivity: 31.9693 cm^3
• Polarizability: 12.789422 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Thick Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E901885

Material that was assayed to be approximately 80% pure was diluted to 5% in benzene.