ethyl 4-chloro(2H6)butanoate

• ChemBase ID: 168469
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: ClCCCC(=O)OCC
• Canonical SMILES: ClCCCC(=O)OCC
• InChI: InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
• InChIKey: OPXNFHAILOHHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro(^2H₆)butanoate
• IUPAC Traditional name: ethyl 4-chloro(^2H₆)butanoate
• Synonyms: Ethyl γ-Chlorobutyrate-d6; Ethyl ω-Chlorobutyrate-d6; NSC 81215-d6; Ethyl 4-Chlorobutyrate-d6; 4-Chloro-butanoic Acid Ethyl Ester-d6; 4-Chloro-butyric Acid Ethyl Ester-d6

Database IDs

• CAS Number: 927810-76-2
• PubChem SID: 162262601
• PubChem CID: 71316553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3423741
• LogD (pH = 7.4): 1.3423741
• Log P: 1.3423741
• Molar Refractivity: 36.369 cm^3
• Polarizability: 14.426361 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - E901832

Reagent used in the preparation of labelled cyclopropane derivatives.

REFERENCES

• Antipenko, L., et al.: Chem. Pharm. Bull., 57, 580 (2009)
• Kumar, A., et al.: Bioorg. Med. Chem., 17, 5285 (2009)