ethyl 2-[4-chloro(2H4)phenoxy]-2-methylpropanoate

• ChemBase ID: 164865
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1c(ccc(c1)OC(C(=O)OCC)(C)C)Cl
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
• InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-chloro(^2H₄)phenoxy]-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-[4-chloro(^2H₄)phenoxy]-2-methylpropanoate
• Synonyms: 2-(4-Chlorophenoxy-d4)-2-methylpropanoic Acid Ethyl Ester; Ethyl Clofibrate-d4; Ethyl 2-(4-Chlorophenoxy-d4)-2-methylpropionate; Clofibrate-d4

Database IDs

• CAS Number: 1189654-03-2
• PubChem SID: 162258999
• PubChem CID: 71314923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4018347
• LogD (pH = 7.4): 3.4018347
• Log P: 3.4018347
• Molar Refractivity: 62.1355 cm^3
• Polarizability: 24.711176 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ether
• Apperance: Colorless Oil
• Boiling Point: 148-150°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C586912

Antilipemic.

REFERENCES

• Metz, G., et al.: Arzneim.-Forsch., 27, 1173 (1977)
• Hassan, A.M., et al.: Anal. Profiles Drug Subs., 11, 197 (1977)