Product Name

3,3,3-Trifluorolactic acid methyl ester diethyl phosphate Specification

This chemical is called 3,3,3-Trifluorolactic acid methyl ester diethyl phosphate, and its IUPAC name is methyl 2-diethoxyphosphoryloxy-3,3,3-trifluoropropanoate. With the molecular formula of C8H14F3O6P, its molecular weight is 294.162131. The CAS registry number of this chemical is 108682-51-5.

Other characteristics of the 3,3,3-Trifluorolactic acid methyl ester diethyl phosphate can be summarised as followings: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 64.02; (6)ACD/BCF (pH 7.4): 64.02; (7)ACD/KOC (pH 5.5): 683.23; (8)ACD/KOC (pH 7.4): 683.23; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 80.87 Å2; (13)Index of Refraction: 1.392; (14)Molar Refractivity: 53.41 cm3; (15)Molar Volume: 224 cm3; (16)Polarizability: 21.17×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 1.312 g/cm3; (19)Flash Point: 124 °C; (20)Enthalpy of Vaporization: 52.02 kJ/mol; (21)Boiling Point: 281.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00357 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)C(OP(=O)(OCC)OCC)C(=O)OC
2.InChI: InChI=1/C8H14F3O6P/c1-4-15-18(13,16-5-2)17-6(7(12)14-3)8(9,10)11/h6H,4-5H2,1-3H3
3.InChIKey: JICBEANZEAAFFU-UHFFFAOYAZ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 2gm/kg (2000mg/kg)   Bioorganicheskaya Khimiya. Bioorganic Chemistry. For English translation, see SJBCD5. Vol. 13, Pg. 33, 1987.
Link to PubMed

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