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CAS No.: | 1823-63-8 |
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Name: | 2,2,2-TRIFLUORO-1-(4-HYDROXY-PHENYL)-ETHANONE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C8H5F3O2 |
Molecular Weight: | 190.122 |
Synonyms: | Acetophenone, 2,2,2-trifluoro-4'-hydroxy- (7CI,8CI);2,2,2-Trifluoro-1-(4-hydroxyphenyl)ethanone;4-(Trifluoroacetyl)phenol;4'-Hydroxy-2,2,2-trifluoroacetophenone;2,2,2-trifluoro-1-(4-hydroxy-phenyl)ethanone; |
Density: | 1.4 g/cm3 |
Melting Point: | 114 °C |
Boiling Point: | 261.911 °C at 760 mmHg |
Flash Point: | 112.2 °C |
PSA: | 37.30000 |
LogP: | 2.13720 |
4'-methoxy-2,2,2-trifluoroacetophenone
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
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With boron tribromide In dichloromethane at -78 - 20℃; for 16h; | 96% |
With lithium chloride In N,N-dimethyl-formamide for 2h; Heating; | 88% |
With boron tribromide In dichloromethane at -78 - 20℃; | 88% |
1-[4-[{(1,1-dimethylethyl)dimethylsilyl}oxy]phenyl]-2,2,2-trifluoroethan-1-one
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
---|---|
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; | 90% |
(4-bromophenoxy)trimethylsilane
ethyl trifluoroacetate,
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
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With n-butyllithium In tetrahydrofuran | 68% |
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 100 percent / imidazole / dimethylformamide / 0 - 20 °C 2: 56 percent / Mg / tetrahydrofuran / 20 °C 3: 90 percent / TBAF / tetrahydrofuran / 20 °C View Scheme |
t-butyldimethylsilyl-4-bromophenol
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 56 percent / Mg / tetrahydrofuran / 20 °C 2: 90 percent / TBAF / tetrahydrofuran / 20 °C View Scheme |
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl alcohol
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
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With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In ethyl acetate for 12h; Reflux; |
Conditions | Yield |
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Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 20 °C 1.2: 4 h / Acidic conditions 2.1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / ethyl acetate / 12 h / Reflux View Scheme |
bromoacetic acid tert-butyl ester
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
C14H15F3O4
Conditions | Yield |
---|---|
With potassium carbonate; potassium iodide In acetonitrile at 120℃; for 0.666667h; Microwave irradiation; | 95% |
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one
Conditions | Yield |
---|---|
With tetra-(n-butyl)ammonium iodide; caesium carbonate In N,N-dimethyl-formamide at 65℃; | 90% |
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The Ethanone, 2,2,2-trifluoro-1-(4-hydroxyphenyl)-, with CAS registry number 1823-63-8, has the systematic name of 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone. Besides this, it is also called ethanone, 2,2,2-trifluoro-1-(4-hydroxyphenyl)-. And the chemical formula of this chemical is C8H5F3O2.
Physical properties of Ethanone, 2,2,2-trifluoro-1-(4-hydroxyphenyl)-: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 16; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 258; (8)ACD/KOC (pH 7.4): 160; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.481; (14)Molar Refractivity: 38.619 cm3; (15)Molar Volume: 135.785 cm3; (16)Polarizability: 15.31×10-24cm3; (17)Surface Tension: 35.347 dyne/cm; (18)Enthalpy of Vaporization: 51.983 kJ/mol; (19)Vapour Pressure: 0.007 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1)C(F)(F)F
(2)InChI: InChI=1/C8H5F3O2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,12H
(3)InChIKey: IFNQIRKICGIWKF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H5F3O2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,12H
(5)Std. InChIKey: IFNQIRKICGIWKF-UHFFFAOYSA-N