ethyl 3-chloro-2,4-dioxopentanoate

• ChemBase ID: 65912
• Molecular Formular: C7H9ClO4
• Molecular Mass: 192.59696
• Monoisotopic Mass: 192.01893645
• SMILES: C(=O)(C(=O)C(C(=O)C)Cl)OCC
• Canonical SMILES: CCOC(=O)C(=O)C(C(=O)C)Cl
• InChI: InChI=1S/C7H9ClO4/c1-3-12-7(11)6(10)5(8)4(2)9/h5H,3H2,1-2H3
• InChIKey: KJXBRTITCZOHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2,4-dioxopentanoate
• IUPAC Traditional name: ethyl 3-chloro-2,4-dioxopentanoate
• Synonyms: Ethyl 3-chloro-2,4-dioxopentanoate

Database IDs

• CAS Number: 34959-81-4
• MDL Number: MFCD00173820
• PubChem SID: 162031651
• PubChem CID: 3006755

CALCULATED PROPERTIES

• Acid pKa: 6.7711377
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6405567
• LogD (pH = 7.4): 0.9442753
• Log P: 1.6631967
• Molar Refractivity: 41.7918 cm^3
• Polarizability: 16.577782 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%