1,4-diethyl 2-chloro-3-oxobutanedioate

• ChemBase ID: 92396
• Molecular Formular: C8H11ClO5
• Molecular Mass: 222.62294
• Monoisotopic Mass: 222.02950113
• SMILES: O(C(=O)C(Cl)C(=O)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(=O)C(C(=O)OCC)Cl
• InChI: InChI=1S/C8H11ClO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3
• InChIKey: JNQWFLVFHCCWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-chloro-3-oxobutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-chloro-3-oxobutanedioate
• Synonyms: Diethyl 2-chloro-3-oxobutane-1,4-dioate; Diethyl 2-chloro-3-oxosuccinate; 2-CHLORO-3-OXO-SUCCINIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 34034-87-2
• MDL Number: MFCD04114359
• PubChem SID: 162079094
• PubChem CID: 10998635

CALCULATED PROPERTIES

• Acid pKa: 6.454648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7906287
• LogD (pH = 7.4): 0.84998906
• Log P: 1.8362732
• Molar Refractivity: 47.7584 cm^3
• Polarizability: 19.157305 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/0.5mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 98%