ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate

• ChemBase ID: 168431
• Molecular Formular: C9H13F6O5P
• Molecular Mass: 346.1607002
• Monoisotopic Mass: 346.04047947
• SMILES: P(=O)(OCC(F)(F)F)(OCC(F)(F)F)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC(F)(F)F)OCC(F)(F)F)C
• InChI: InChI=1S/C9H13F6O5P/c1-3-18-7(16)6(2)21(17,19-4-8(10,11)12)20-5-9(13,14)15/h6H,3-5H2,1-2H3
• InChIKey: AOPGVWVZYLPHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate
• IUPAC Traditional name: ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate
• Synonyms: Ethyl 2-(2,2,2-Trifluoroethyl Phosphono)propionate; 2-[Bis(2,2,2-trifluoroethoxy)phosphinyl]propanoic Acid Ethyl Ester; Ethyl 2-[Bis(2,2,2-trifluoroethyl)phosphono] Propionate

Database IDs

• CAS Number: 107905-52-2
• PubChem SID: 162262563
• PubChem CID: 3262840

CALCULATED PROPERTIES

• Acid pKa: 19.122358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3459413
• LogD (pH = 7.4): 2.3459413
• Log P: 2.3459413
• Molar Refractivity: 57.5104 cm^3
• Polarizability: 22.503942 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 115-120°C/20mmHg

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E900050

A wittig reagent.

REFERENCES

• Zask, A., et al.: Bioorg. Med. Chem. Lett., 14, 4353 (2004)
• Seifert, A., et al.: ChemBioChem., 10, 853 (2004)