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

Name
2,2,2-TRIFLUORO-1-(4-HYDROXY-PHENYL)-ETHANONE
EINECS
CAS No. 1823-63-8
Article Data13
CAS DataBase
Density 1.4 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
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

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%

: 19788-37-5
4-chloromethyl-3,5-dimethylisoxazole

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

: 1-[4-(3,5-dimethylisoxazol-4-ylmethoxy)phenyl]-2,2,2-trifluoroethanone

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h;	90%

: 27871-49-4
(S)-Methyl lactate

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

: methyl (S)-2-(4-(2,2,2-trifluoroacetyl)phenoxy)propanoate

Conditions

Conditions	Yield
Stage #1: (S)-Methyl lactate; 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one With triphenylphosphine In dichloromethane at 0℃; for 0.166667h; Mitsunobu Displacement; Stage #2: With diethylazodicarboxylate In dichloromethane at 0 - 20℃; for 8h; Mitsunobu Displacement;	78%

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

: 106-93-4
ethylene dibromide

: C10H8BrF3O2

Conditions

Conditions	Yield
With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In ethyl acetate Reflux;	76.8%

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

: 608880-37-1
(2S,3R)-1,3-di-O-benzoyl-2-(tert-butoxycarbonylamino)-(4E)-tetradecene-1,3,14-triol

: 608880-41-7
(2S,3R)-1,3-di-O-benzoyl-2-(tert-butoxycarbonylamino)-14-O-(4'-(trifluoroacetyl)phenyl)-(4E)-tetradecene-1,3,14-triol

Conditions

Conditions	Yield
With di-isopropyl azodicarboxylate; triphenylphosphine In dichloromethane at 0 - 20℃; Mitsunobu reaction;	74%

: 17392-83-5
(R)-Methyl lactate

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

: methyl (R)-2-(4-(2,2,2-trifluoroacetyl)phenoxy)propanoate

Conditions

Conditions	Yield
Stage #1: (R)-Methyl lactate; 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one With triphenylphosphine In dichloromethane at 0℃; for 0.166667h; Mitsunobu Displacement; Stage #2: With diethylazodicarboxylate In dichloromethane at 0 - 20℃; for 8h; Mitsunobu Displacement;	74%

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

: 86864-60-0
2-(tert-butyldimethylsilyloxy)ethyl bromide

: 271252-24-5
1-(4-(2-((tert-butyldimethylsilyl)oxy)ethoxy)phenyl)-2,2,2-trifluoroethan-1-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 60℃; for 12h; Inert atmosphere; Schlenk technique;	70%

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

: 105-36-2
ethyl bromoacetate

: 1453102-20-9
C12H11F3O4

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 0 - 60℃; for 4h; Inert atmosphere;	33%

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

: 100-35-6
2-(diethylamino)ethyl chloride

: 3705-09-7
2,2,2-Trifluor-4'-(2-diethylamino-ethoxy)-acetophenon

Conditions

Conditions	Yield
(i) Na, (ii) /BRN= 605300/; Multistep reaction;

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

: 26311-45-5
4-pentylbenzoic acid

: 136101-39-8
4-Pentyl-benzoic acid 4-(2,2,2-trifluoro-acetyl)-phenyl ester

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide

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

: 38792-89-1
4-trans-pentyl-cyclohexane-1-carboxylic acid

: 136101-38-7
4-Pentyl-cyclohexanecarboxylic acid 4-(2,2,2-trifluoro-acetyl)-phenyl ester

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide

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

: 82372-79-0
trans-trans-4-n-pentylcyclohexyl-cyclohexane-4'-carboxylic acid

: 136101-40-1
4'-Pentyl-bicyclohexyl-4-carboxylic acid 4-(2,2,2-trifluoro-acetyl)-phenyl ester

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide

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

: 66227-33-6
p-(4-trans-n-Pentylcyclohexyl)benzoic acid

: 136101-41-2
4-(4-Pentyl-cyclohexyl)-benzoic acid 4-(2,2,2-trifluoro-acetyl)-phenyl ester

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide

: 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

Conditions

Conditions	Yield
With sodium tetrahydroborate In 1,4-dioxane; isopropyl alcohol at 20℃; Rate constant;
With sodium cyanoborohydride; zinc(II) iodide In 1,1-dichloroethane at 20℃; for 18h;

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

: 608880-47-3
(2S,3R)-2-amino-14-O-[4'-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-(4E)-tetradecene-1,3,14-triol

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C 3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C 4: 80 percent / ammonia / CH2Cl2 / -78 - 20 °C 5: 97 percent / NaOH; MeOH / 20 °C 6: 82 percent / I2; Et3N / methanol / 1 h / 20 °C 7: 80 percent / aq. HCl / tetrahydrofuran / 20 °C View Scheme

Yield

Multi-step reaction with 7 steps
1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C
2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C
3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C
4: 80 percent / ammonia / CH2Cl2 / -78 - 20 °C
5: 97 percent / NaOH; MeOH / 20 °C
6: 82 percent / I2; Et3N / methanol / 1 h / 20 °C
7: 80 percent / aq. HCl / tetrahydrofuran / 20 °C
View Scheme

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

: 727975-09-9
(2S,3R)-2-(tert-butoxycarbonylamino)-14-O-[4'-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-(4E)-tetradecene-1,3,14-triol

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C 3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C 4: 80 percent / ammonia / CH2Cl2 / -78 - 20 °C 5: 97 percent / NaOH; MeOH / 20 °C 6: 82 percent / I2; Et3N / methanol / 1 h / 20 °C View Scheme

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

: 608880-45-1
(2S,3R)-2-(tert-butoxycarbonylamino)-14-O-[4'-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-(4E)-tetradecene-1,3,14-triol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C 3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C 4: 80 percent / ammonia / CH2Cl2 / -78 - 20 °C 5: 97 percent / NaOH; MeOH / 20 °C View Scheme

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

: 608880-44-0
(2S,3R)-1,3-di-O-benzoyl-2-(tert-butoxycarbonylamino)-14-O-[4'-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-(4E)-tetradecene-1,3,14-triol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C 3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C 4: 80 percent / ammonia / CH2Cl2 / -78 - 20 °C View Scheme

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

: 608880-42-8
(2S,3R)-1,3-di-O-benzoyl-2-(tert-butoxycarbonylamino)-14-O-(4'-(trifluoroacetyl)phenyl)-(4E)-tetradecene-1,3,14-triol oxime

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C View Scheme

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

: 608880-43-9
(2S,3R)-1,3-di-O-benzoyl-2-(tert-butoxycarbonylamino)-14-O-(4'-(trifluoroacetyl)phenyl)-(4E)-tetradecene-1,3,14-triol O-tosyl oxime

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 74 percent / DIAD; Ph3P / CH2Cl2 / 0 - 20 °C 2: 99 percent / hydroxylamine hydrochloride; pyridine / ethanol / 12 h / 50 - 60 °C 3: 99 percent / triethylamine; DMAP / CH2Cl2 / 0 - 20 °C View Scheme

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

: 4048-18-4
1-(4-Chlor-phenyl)-2-<4-(2-diethylamino-ethoxy)-phenyl>-3,3,3-trifluor-propan-2-ol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (i) Na, (ii) /BRN= 605300/ View Scheme

: 75-61-6
dibromodifluoromethane

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

: 849370-45-2
4'-bromodifluoromethoxy-2,2,2-trifluoroacetophenone

Conditions

Conditions	Yield
Stage #1: 2,2,2-trifluoro-1-(4-hydroxyphenyl)ethan-1-one With sodium hydride In 1,3-dimethyl-2-imidazolidinone at 20℃; for 0.5h; Stage #2: dibromodifluoromethane In 1,3-dimethyl-2-imidazolidinone at 0 - 10℃; Stage #3: With potassium tert-butylate In 1,3-dimethyl-2-imidazolidinone at 20℃; for 1h;

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

Product Name

2,2,2-TRIFLUORO-1-(4-HYDROXY-PHENYL)-ETHANONE

Synthetic route

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

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