1,4-diethyl (2E)-2-chlorobut-2-enedioate

• ChemBase ID: 167328
• Molecular Formular: C8H11ClO4
• Molecular Mass: 206.62354
• Monoisotopic Mass: 206.03458651
• SMILES: C(=C\C(=O)OCC)(\C(=O)OCC)/Cl
• Canonical SMILES: CCOC(=O)/C=C(\C(=O)OCC)/Cl
• InChI: InChI=1S/C8H11ClO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5H,3-4H2,1-2H3/b6-5+
• InChIKey: VOEQTGMCAHZUNJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2E)-2-chlorobut-2-enedioate
• IUPAC Traditional name: 1,4-diethyl (2E)-2-chlorobut-2-enedioate
• Synonyms: (E)-2-Chloro-2-Butenedioic Acid Diethyl Ester; Chloro-maleic Acid Diethyl Ester; Diethyl Chloromaleate

Database IDs

• CAS Number: 626-10-8
• PubChem SID: 162261461
• PubChem CID: 5354638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8201087
• LogD (pH = 7.4): 1.8201087
• Log P: 1.8201087
• Molar Refractivity: 48.4337 cm^3
• Polarizability: 18.747051 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D444050

By-product in the preparation of di-Et chlorofumarate with fungistatic properties.

REFERENCES

• Grove, J. F.: Ann. Appl. Biol. 35, 37 (1948)
• Mai, K. et al.: Chem. Ind. 19, 670 (1986)