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Cas Database

Name	2,2,2-Trifluoro-1-(4-hydroxy-phenyl)-ethanone	EINECS	N/A
CAS No.	1823-63-8	Density	1.4 g/cm³
PSA	37.30000	LogP	2.13720
Solubility	N/A	Melting Point	114 °C
Formula	C₈H₅F₃O₂	Boiling Point	261.911 °C at 760 mmHg
Molecular Weight	190.122	Flash Point	112.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	13

2,2,2-Trifluoro-1-(4-hydroxy-phenyl)-ethanone 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With n-butyllithium In tetrahydrofuran	68%

: 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

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

: 67963-68-2
t-butyldimethylsilyl-4-bromophenol

: 1823-63-8
2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

2,2,2-Trifluoro-1-(4-hydroxy-phenyl)-ethanone 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

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