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CAS No.: | 32990-29-7 |
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Name: | 3-trifluoromethylisoxazole |
Molecular Structure: | |
Formula: | C4H2F3NO |
Molecular Weight: | 137.06 |
Synonyms: | 3-(Trifluoromethyl)isoxazole;3-(Trifluoromethyl)-1,2-oxazole; |
Density: | 1.384 g/cm3 |
Boiling Point: | 109.2 °C at 760 mmHg |
Flash Point: | 19.9 °C |
PSA: | 26.03000 |
LogP: | 1.69340 |
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The CAS registry number of Isoxazole,3-(trifluoromethyl)- is 32990-29-7. The systematic name is 3-(trifluoromethyl)-1,2-oxazole. In addition, the molecular formula is C4H2F3NO and the molecular weight is 137.06. It should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): 0.65; (4)ACD/BCF (pH 5.5): 1.84; (5)ACD/BCF (pH 7.4): 1.84; (6)ACD/KOC (pH 5.5): 53.89; (7)ACD/KOC (pH 7.4): 53.89; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.03 Å2; (10)Index of Refraction: 1.356; (11)Molar Refractivity: 21.62 cm3; (12)Molar Volume: 98.9 cm3; (13)Polarizability: 8.57 ×10-24cm3; (14)Surface Tension: 21.3 dyne/cm; (15)Density: 1.384 g/cm3; (16)Flash Point: 19.9 °C; (17)Enthalpy of Vaporization: 33.36 kJ/mol; (18)Boiling Point: 109.2 °C at 760 mmHg; (19)Vapour Pressure: 29.3 mmHg at 25°C.
Preparation of Isoxazole,3-(trifluoromethyl)-: it can be prepared by 5-trifluoromethyl-3-oxa-4-aza-tricyclo[5.2.1.02,6]deca-4,8-diene. The reaction time is 1 hour at reaction temperature of 130 °C. The yield is about 93%.
You can still convert the following datas into molecular structure:
(1)SMILES: c1conc1C(F)(F)F
(2)InChI: InChI=1/C4H2F3NO/c5-4(6,7)3-1-2-9-8-3/h1-2H
(3)InChIKey: IXOFDKUWTXPQFC-UHFFFAOYAI