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| CAS No.: | 173676-59-0 |
|---|---|
| Name: | 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H5ClF3NO.HCl |
| Molecular Weight: | 260.043 |
| Synonyms: | Ethanone,1-(2-amino-5-chlorophenyl)-2,2,2-trifluoro-, hydrochloride (9CI); |
| EINECS: | 605-687-6 |
| Melting Point: | 156-158oC |
| Boiling Point: | 282.3 °C at 760 mmHg |
| Flash Point: | 124.5 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 52.32000 |
| LogP: | 3.98610 |
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- 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 | 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 | 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 | 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 |
- 173676-59-0
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
| 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 | 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 | 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 | 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 | 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 | 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
| Conditions | Yield |
|---|---|
| With indium(III) bromide In chlorobenzene at 110℃; under 760.051 Torr; for 24h; Inert atmosphere; Schlenk technique; | 97% |
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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