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1823-63-8

Basic Information
CAS No.: 1823-63-8
Name: 2,2,2-TRIFLUORO-1-(4-HYDROXY-PHENYL)-ETHANONE
Article Data: 13
Molecular Structure:
Molecular Structure of 1823-63-8 (2,2,2-TRIFLUORO-1-(4-HYDROXY-PHENYL)-ETHANONE)
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
Synthetic route
711-38-6

4'-methoxy-2,2,2-trifluoroacetophenone

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
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%
760969-01-5

1-[4-[{(1,1-dimethylethyl)dimethylsilyl}oxy]phenyl]-2,2,2-trifluoroethan-1-one

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃;90%
17878-44-3

(4-bromophenoxy)trimethylsilane

383-63-1

ethyl trifluoroacetate,

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran68%
106-41-2

4-bromo-phenol

concentrated aqueous KOH-solution

concentrated aqueous KOH-solution

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
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
67963-68-2

t-butyldimethylsilyl-4-bromophenol

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 56 percent / Mg / tetrahydrofuran / 20 °C
2: 90 percent / TBAF / tetrahydrofuran / 20 °C
View Scheme
354-32-5

trifluoracetyl chloride

108-95-2

phenol

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

246245-20-5

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl alcohol

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In ethyl acetate for 12h; Reflux;
123-08-0

4-hydroxy-benzaldehyde

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions
ConditionsYield
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
5292-43-3

bromoacetic acid tert-butyl ester

1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

1351283-01-6

C14H15F3O4

Conditions
ConditionsYield
With potassium carbonate; potassium iodide In acetonitrile at 120℃; for 0.666667h; Microwave irradiation;95%
1823-63-8

2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

poly(ethylene glycol) monomethyl ether, mesylate

poly(ethylene glycol) monomethyl ether, mesylate

poly(ethylene glycol) methyl 4-(α,α,α-trifluoroacetyl)phenyl ether

poly(ethylene glycol) methyl 4-(α,α,α-trifluoroacetyl)phenyl ether

Conditions
ConditionsYield
With tetra-(n-butyl)ammonium iodide; caesium carbonate In N,N-dimethyl-formamide at 65℃;90%
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Specification

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