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

Name
4-Chloro-2-(trifluoroacetyl)aniline hydrochloride
EINECS 605-687-6
CAS No. 173676-59-0
Article Data3
CAS DataBase
Density
Solubility
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
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms Ethanone,1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride (9CI);
PSA 52.32000
LogP 3.98610

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 6746-94-7
Cyclopropylacetylene

: 2-cyclopropyl-4-(trifluoromethyl)-6-chloroquinoline

Conditions

Conditions	Yield
With silver fluoride; triethylamine; triphenylphosphine In water at 120℃; Sealed tube;	85%

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 693-02-7
hex-1-yne

: 1456900-23-4
C14H13ClF3N

Conditions

Conditions	Yield
With silver fluoride; triethylamine; triphenylphosphine In water at 120℃; Sealed tube;	83%

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 766-97-2
4-n-methylphenylacetylene

: 1456900-24-5
6-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)quinoline

Conditions

Conditions	Yield
With silver fluoride; triethylamine; triphenylphosphine In water at 120℃; Sealed tube;	80%

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 536-74-3
phenylacetylene

: 2-phenyl-4-(trifluoromethyl)-6-chloroquinoline

Conditions

Conditions	Yield
With silver fluoride; triethylamine; triphenylphosphine In water at 120℃; Reagent/catalyst; Sealed tube;	73%

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 2-chloro-11-trifluoromethyl-10H-quindoline

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / water / 0.05 h / 20 °C / Inert atmosphere; Schlenk technique 2: indium(III) bromide / 1,2-dichloro-benzene / 36 h / 170 °C / 760.05 Torr / Inert atmosphere; Schlenk technique View Scheme

: 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride

: 2-chloro-11-trifluoromethyl-5-methyl-10H-quindolinium 1,1,1-trifluoromethanesulfonate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydrogencarbonate / water / 0.05 h / 20 °C / Inert atmosphere; Schlenk technique 2: indium(III) bromide / 1,2-dichloro-benzene / 36 h / 170 °C / 760.05 Torr / Inert atmosphere; Schlenk technique 3: toluene / 24 h / 50 °C / Inert atmosphere; Schlenk technique View Scheme

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

Product Name

4-Chloro-2-(trifluoroacetyl)aniline hydrochloride

Synthetic route

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

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