5-(TRIFLUOROMETHYL)ISOXAZOLE, 97

The Isoxazole, 5-(trifluoromethyl)-, with the CAS registry number of 116584-43-1, is also known as 5-(Trifluoromethyl)-1, 2-oxazole. This chemical's molecular formula is C₄H₂F₃NO and molecular weight is 137.06. What's more, its systematic name is called 5-(Trifluoromethyl)isoxazole.

Physical properties about Isoxazole, 5-(trifluoromethyl)- are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 1.84; (6)ACD/BCF (pH 7.4): 1.84; (7)ACD/KOC (pH 5.5): 53.89; (8)ACD/KOC (pH 7.4): 53.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.356; (14)Molar Refractivity: 21.62 cm³; (15)Molar Volume: 98.9 cm³; (16)Surface Tension: 21.3 dyne/cm; (17)Density: 1.384 g/cm³; (18)Flash Point: 19.9 °C; (19)Enthalpy of Vaporization: 33.36 kJ/mol; (20)Boiling Point: 109.2 °C at 760 mmHg; (21)Vapour Pressure: 29.3 mmHg at 25 °C.

Preparation: this chemical is prepared by 5-Trichloromethylisoxazole. This reaction needs reagents Antimony trifluoride and Antimony pentachloride. Other condition of this reaction is 140 °C, reflux 90 minutes. The yield is about 65.2 %.

Uses of Isoxazole, 5-(trifluoromethyl)-: it is used to produce other chemicals. For example, it is used to produce 3-Oxo-4, 4, 4-trifluorobutyronitrile piperidinium salt. The reaction needs solvent Ethanol. Other condition of this reaction is 0 °C, 2h then RT overnight. The yield is about 64.5 %.

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. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1oncc1
(2) InChI: InChI=1/C4H2F3NO/c5-4(6,7)3-1-2-8-9-3/h1-2H
(3) InChIKey: RRDBQTDHQONBBG-UHFFFAOYAD