BIS(2,2,2-TRIFLUOROETHYL) (METHOXYCARBONYLMETHYL)PHOSPHONATE

The Acetic acid,2-[bis(2,2,2-trifluoroethoxy)phosphinyl]-, methyl ester is an organic compound with the formula C₇H₉F₆O₅P. The IUPAC name of this chemical is methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate. With the CAS registry number 88738-78-7, it is also named as Methyl P,P-bis(2,2,2-trifluoroethyl)phosphonoacetate. The product's categories are Small Molecule; Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction. Besides, it should be stored in a closed cool and dry place.

Physical properties about Acetic acid,2-[bis(2,2,2-trifluoroethoxy)phosphinyl]-, methyl ester are: (1)ACD/LogP: 1.93; (2)ACD/LogD (pH 5.5): 1.93; (3)ACD/LogD (pH 7.4): 1.93; (4)ACD/BCF (pH 5.5): 17.18; (5)ACD/BCF (pH 7.4): 17.18; (6)ACD/KOC (pH 5.5): 266.42; (7)ACD/KOC (pH 7.4): 266.42; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 71.64 Å²; (11)Index of Refraction: 1.356; (12)Molar Refractivity: 47.53 cm³; (13)Molar Volume: 217.2 cm³; (14)Polarizability: 18.84×10^-24cm³; (15)Surface Tension: 26.7 dyne/cm; (16)Density: 1.464 g/cm³; (17)Flash Point: 102.9 °C; (18)Enthalpy of Vaporization: 48.37 kJ/mol; (19)Boiling Point: 246.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0269 mmHg at 25°C.

Preparation of Acetic acid,2-[bis(2,2,2-trifluoroethoxy)phosphinyl]-, methyl ester: this chemical can be prepared by 2,2,2-trifluoro-ethanol and methyl dichlorophosphorylacetate. This reaction will need reagent iPr₂NEt. The yield is about 40%.

Uses of Acetic acid,2-[bis(2,2,2-trifluoroethoxy)phosphinyl]-, methyl ester: it can be used to produce 4,5-dimethyl-hex-2-enoic acid methyl ester at temperature of -78 °C. It will need reagent KH and solvent tetrahydrofuran with reaction time of 60 min. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)COP(=O)(OCC(F)(F)F)CC(=O)OC
(2)InChI: InChI=1/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3
(3)InChIKey: PVSJXEDBEXYLML-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3
(5)Std. InChIKey: PVSJXEDBEXYLML-UHFFFAOYSA-N