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4-Chloro-2-(trifluoroacetyl)aniline hydrochloride
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Name

4-Chloro-2-(trifluoroacetyl)aniline hydrochloride

 EINECS 605-687-6
CAS No. 173676-59-0 Density N/A
PSA 52.32000 LogP 3.98610
Solubility N/A Melting Point 156-158oC
Formula C8H5ClF3NO.HCl Boiling Point 282.3 °C at 760 mmHg
Molecular Weight 260.043 Flash Point 124.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:;
Molecular Structure Molecular Structure of 173676-59-0 (4-Chloro-2-(trifluoroacetyl)aniline hydrochloride) Hazard Symbols Xi
Synonyms

Ethanone,1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride (9CI);

Article Data 3

4-Chloro-2-(trifluoroacetyl)aniline hydrochloride Synthetic route

383-63-1

ethyl trifluoroacetate,

195372-65-7

N-(2-bromo-4-chlorophenyl)pivalamide

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Stage #1: N-(2-bromo-4-chlorophenyl)pivalamide With iodine; magnesium; lithium chloride In tetrahydrofuran at 20℃; for 6h;
Stage #2: ethyl trifluoroacetate, In tetrahydrofuran at -15 - 20℃; for 0.5h;
Stage #3: With hydrogenchloride; acetic acid at 75℃; for 4h; Reagent/catalyst; Temperature;		70%
181190-33-0

N-(4-chloro-2-(2,2,2-trifluoroacetyl)phenyl)pivalamide

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In dimethoxyethane (DME) Heating / reflux;
106-47-8

4-chloro-aniline

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydroxide; water / toluene / 1 h / 15 - 40 °C
2.1: bromine; acetic acid / 1 h / 20 °C
3.1: magnesium; iodine; lithium chloride / tetrahydrofuran / 6 h / 20 °C
3.2: 0.5 h / -15 - 20 °C
3.3: 4 h / 75 °C
View Scheme

1-(5-chloro-2-nitrophenyl)-2,2,2-trifluoroethanone

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Stage #1: 1-(5-chloro-2-nitrophenyl)-2,2,2-trifluoroethanone With 5%-palladium/activated carbon; hydrogen In ethyl acetate at 20 - 60℃; under 750.075 - 10501.1 Torr;
Stage #2: With hydrogenchloride for 30h;		121 g
108-37-2

1-bromo-3-chlorobenzene

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: n-butyllithium / tetrahydrofuran / 1 h / -78 - -50 °C
1.2: -78 - 20 °C
2.1: sulfuric acid; nitric acid / dichloromethane / 2 h / 20 - 40 °C
3.1: hydrogen; 5%-palladium/activated carbon / ethyl acetate / 20 - 60 °C / 750.08 - 10501.1 Torr
3.2: 30 h
View Scheme
321-31-3

1-(3-chlorophenyl)-2,2,2-trifluoroethanone

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sulfuric acid; nitric acid / dichloromethane / 2 h / 20 - 40 °C
2.1: hydrogen; 5%-palladium/activated carbon / ethyl acetate / 20 - 60 °C / 750.08 - 10501.1 Torr
2.2: 30 h
View Scheme
625-99-0

3-iodochlorobenzene

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: isopropylmagnesium chloride / tert-butyl methyl ether / 1 h / -20 - -10 °C
1.2: -20 - 20 °C
2.1: sulfuric acid; nitric acid / dichloromethane / 2 h / 20 - 40 °C
3.1: hydrogen; 5%-palladium/activated carbon / ethyl acetate / 20 - 60 °C / 750.08 - 10501.1 Torr
3.2: 30 h
View Scheme
541-73-1

1,3-Dichlorobenzene

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: magnesium; ethylene dibromide / tetrahydrofuran / 2 h / 40 - 50 °C
1.2: 0.5 h / 10 - 30 °C
2.1: sulfuric acid; nitric acid / dichloromethane / 2 h / 20 - 40 °C
3.1: hydrogen; 5%-palladium/activated carbon / ethyl acetate / 20 - 60 °C / 750.08 - 10501.1 Torr
3.2: 30 h
View Scheme
173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

154598-53-5

1-(2-amino-5-chloro-phenyl)-2,2,2-trifluoro-ethanone

Conditions
ConditionsYield
With sodium hydrogencarbonate In water at 20℃; for 0.05h; Inert atmosphere; Schlenk technique;99%
With sodium carbonate In dimethoxyethane (DME) pH=9;
With sodium hydrogencarbonate In water; toluene at 20℃; pH=7 - 8;
10419-32-6

3-methoxybenzothiophene

173676-59-0

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

2-chloro-11-trifluoromethyl[1]benzothieno[3,2-b]quinoline

Conditions
ConditionsYield
With indium(III) bromide In chlorobenzene at 110℃; under 760.051 Torr; for 24h; Inert atmosphere; Schlenk technique;97%

4-Chloro-2-(trifluoroacetyl)aniline hydrochloride Specification

The 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride is an organic compound with the formula C8H5ClF3NO.HCl. The IUPAC name of this chemical is 4-chloro-2-(trifluoroacetyl)anilinium chloride. With the CAS registry number 173676-59-0, it is also named as 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride. The product's categories are Amines and Anilines; Carbonyl Compounds; Aromatics Compounds; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals.

Physical properties about 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride are: (1)ACD/LogP: 3.17; (2)#H bond acceptors: 2; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 17.07Å2; (6)Flash Point: 124.5 °C; (7)Enthalpy of Vaporization: 52.11 kJ/mol; (8)Boiling Point: 282.3 °C at 760 mmHg; (9)Vapour Pressure: 0.00339 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1cc(C(=O)C(F)(F)F)c(cc1)[NH3+]
(2)InChI: InChI=1/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H
(3)InChIKey: PNLSPSLPBVQWAB-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H
(5)Std. InChIKey: PNLSPSLPBVQWAB-UHFFFAOYSA-N

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