ETHYL 3-AMINO-4,4,4-TRIFLUOROBUTYRATE

The Ethyl-3-amino-4, 4, 4-trifluorobutyrate, with the CAS registry number 170804-18-9, is also known as Butanoic acid, 3-amino-4, 4, 4-trifluoro-, ethyl ester. This chemical's molecular formula is C₆H₁₀F₃NO₂ and molecular weight is 185.14. What's more, its systematic name is Ethyl 3-amino-4, 4, 4-trifluorobutanoate. In addition, it must be stored in airtight containers and placed in a dry, cool, ventilated place. Meanwhile, it should be kept away from oxidant, acid, air and carbon dioxide.

Physical properties about Ethyl-3-amino-4, 4, 4-trifluorobutyrate are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 15.56; (6)ACD/BCF (pH 7.4): 18.12; (7)ACD/KOC (pH 5.5): 237.52; (8)ACD/KOC (pH 7.4): 276.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.385; (14)Molar Refractivity: 35.57 cm³; (15)Molar Volume: 151.5 cm³; (16)Polarizability: 14.1×10^-24 cm³; (17)Surface Tension: 27 dyne/cm; (18)Density: 1.222 g/cm³; (19)Flash Point: 66.4 °C; (20)Enthalpy of Vaporization: 42.24 kJ/mol; (21)Boiling Point: 186.2 °C at 760 mmHg; (22)Vapour Pressure: 0.671 mmHg at 25 °C.

Preparation of Ethyl-3-amino-4, 4, 4-trifluorobutyrate: this chemical is prepared by Ethyl (Z)-4, 4, 4-trifluoro-3-benzylamino-2-butenoate at ambient temperature. This reaction needs reagent H₂, catalyst 10 % Pd/C and solvent Methanol. The reaction time is 24 hours. The yield is about 71 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. 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)C(N)CC(=O)OCC
(2) InChI: InChI=1/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3
(3) InChIKey: KGUOZZWGWBBRRF-UHFFFAOYAM