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654-70-6

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654-70-6 Usage

Description

4-Amino-2-(trifluoromethyl)benzonitrile is an organic compound characterized by its off-white solid appearance. It is a derivative of benzonitrile with an amino group at the 4th position and a trifluoromethyl group at the 2nd position, which contributes to its unique chemical properties and potential applications.

Uses

Used in Pharmaceutical Industry:
4-Amino-2-(trifluoromethyl)benzonitrile is used as a starting material for the preparation of benzene derivatives. These derivatives serve as non-steroidal androgen receptor modulators, which can be utilized in the development of medications targeting various health conditions related to androgen receptors.
Used in Oncology:
4-Amino-2-(trifluoromethyl)benzonitrile can also be used as a starting material in the synthesis of benzimidazoles. These compounds have potential applications in the treatment of breast cancer, as they demonstrate the ability to inhibit the growth of endothelial cells, which are crucial for tumor angiogenesis and metastasis.

Check Digit Verification of cas no

The CAS Registry Mumber 654-70-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,5 and 4 respectively; the second part has 2 digits, 7 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 654-70:
(5*6)+(4*5)+(3*4)+(2*7)+(1*0)=76
76 % 10 = 6
So 654-70-6 is a valid CAS Registry Number.
InChI:InChI=1/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

654-70-6 Well-known Company Product Price

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  • Alfa Aesar

  • (L12346)  4-Amino-2-(trifluoromethyl)benzonitrile, 97%   

  • 654-70-6

  • 250mg

  • 98.0CNY

  • Detail
  • Alfa Aesar

  • (L12346)  4-Amino-2-(trifluoromethyl)benzonitrile, 97%   

  • 654-70-6

  • 1g

  • 272.0CNY

  • Detail
  • Alfa Aesar

  • (L12346)  4-Amino-2-(trifluoromethyl)benzonitrile, 97%   

  • 654-70-6

  • 5g

  • 597.0CNY

  • Detail

654-70-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-Amino-2-(trifluoromethyl)benzonitrile

1.2 Other means of identification

Product number -
Other names Bicalutamide intermediate F

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:654-70-6 SDS

654-70-6Synthetic route

4-amino-2-(trifluoromethyl)benzaldehyde
876322-73-5

4-amino-2-(trifluoromethyl)benzaldehyde

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With ammonium bisulphate; acetic acid In toluene for 16h; Solvent; Reflux;98.9%
4-amino-2-trifluoromethylbenzamide

4-amino-2-trifluoromethylbenzamide

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With thionyl chloride In toluene at 60℃; for 5h; Temperature; Solvent;92%
zinc(II) cyanide
557-21-1

zinc(II) cyanide

3-(trifluoromethyl)-4-iodobenzenamine

3-(trifluoromethyl)-4-iodobenzenamine

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With C12H10N(1-)*CH3O3S(1-)*Pd(2+)*C39H32OP2 In tetrahydrofuran; water at 65℃; for 16h; Micellar solution;91%
copper(I) cyanide
544-92-3

copper(I) cyanide

4-bromo-3-(trifluoromethyl)aniline
393-36-2

4-bromo-3-(trifluoromethyl)aniline

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 2h; Heating;76%
In N,N-dimethyl-formamide
4-bromo-3-(trifluoromethyl)aniline
393-36-2

4-bromo-3-(trifluoromethyl)aniline

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
CuCN In dichloromethane; N,N-dimethyl-formamide76%
3-(trifluoromethyl)-4-iodobenzenamine

3-(trifluoromethyl)-4-iodobenzenamine

carbon dioxide
124-38-9

carbon dioxide

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With 1,4-diaza-bicyclo[2.2.2]octane; copper(I) oxide; phenylsilane; ammonia at 180℃; under 2280.15 Torr; for 20h; Sealed tube; chemoselective reaction;76%
With ammonia; hydrogen; copper diacetate In N,N-dimethyl-formamide at 160℃; for 10h; Sealed tube;74 %Chromat.
copper(l) cyanide

copper(l) cyanide

4-bromo-3-(trifluoromethyl)aniline
393-36-2

4-bromo-3-(trifluoromethyl)aniline

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 145℃; Inert atmosphere;65%
4-chloro-2-(trifluoromethyl)benzonitrile
320-41-2

4-chloro-2-(trifluoromethyl)benzonitrile

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With ammonia at 130℃;
C10H7F3N2O
97760-99-1

C10H7F3N2O

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With hydrogenchloride In ethanol
N-(4-bromo-3-trifluoromethylphenyl)acetamide
41513-05-7

N-(4-bromo-3-trifluoromethylphenyl)acetamide

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Pd(dba)2 / dimethylformamide
2: aq. HCl / ethanol
View Scheme
N-acetyl-3-trifluoromethylbenzenamine
351-36-0

N-acetyl-3-trifluoromethylbenzenamine

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Br2
2: Pd(dba)2 / dimethylformamide
3: aq. HCl / ethanol
View Scheme
3-trifluoromethylaniline
98-16-8

3-trifluoromethylaniline

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: AcOH; NaOH
2: Br2
3: Pd(dba)2 / dimethylformamide
4: aq. HCl / ethanol
View Scheme
Multi-step reaction with 2 steps
1: N-Bromosuccinimide / N,N-dimethyl-formamide / 3 h / 20 °C
2: N,N-dimethyl-formamide / 145 °C / Inert atmosphere
View Scheme
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

4-amino-2-trifluoromethylbenzonitrile
654-70-6

4-amino-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: magnesium; iodine / tetrahydrofuran / 1 h / 50 °C / Inert atmosphere; Cooling
1.2: 2 h / 5 - 25 °C / Inert atmosphere
2.1: ammonia; copper(II) sulfate / ethanol / 5 h / 70 °C / 4500.45 Torr / Autoclave
3.1: thionyl chloride / toluene / 5 h / 60 °C
View Scheme

654-70-6Relevant articles and documents

High Turnover Pd/C Catalyst for Nitro Group Reductions in Water. One-Pot Sequences and Syntheses of Pharmaceutical Intermediates

Gallou, Fabrice,Li, Xiaohan,Lipshutz, Bruce H.,Takale, Balaram S.,Thakore, Ruchita R.

supporting information, p. 8114 - 8118 (2021/10/25)

Commercially available Pd/C can be used as a catalyst for nitro group reductions with only 0.4 mol % Pd loading. The reaction can be performed using either silane as a transfer hydrogenating agent or simply a hydrogen balloon (μ1 atm pressure). With this technology, a series of nitro compounds was reduced to the desired amines in high chemical yields. Both the catalyst and surfactant were recycled several times without loss of reactivity.

Method for synthesizing 4- amino -2- trifluoromethyl cyanobenzene

-

Paragraph 0023-0028, (2020/03/16)

The method 4 - comprises the following steps, dissolving m-aminotrifluorotoluene in a solvent :S1, and adding ethyl formate, into toluene, and adding acetic acid, to reflux to obtain 4 - amino-2-trifluoromethylbenzonitrile ;S2, and adding the 4 - amino - 2 2-trifluoromethyl cyanobenzaldehyde, into toluene through reflux reaction, to obtain 4 - amino - 2 2-trifluoromethyl cyanobenzonitrile in a ratio. The invention discloses S1 amino- 2 2-trifluoromethyl cyanobenzonitrile in the following processing step: Step 1:1-10, The reaction is mild and no special equipment 8%-10%, is required to be used, 50%-60%. The method comprises the following steps of: synthesizing ethyl formate and refluxing acetic acid; and synthesizing ethyl formate by adding the methyl formate to toluene and refluxing the acetic acid ethyl ester to prepare, amino. 2 2-trifluoromethylbenzonitrile.

Catalytic Cyanation Using CO2 and NH3

Wang, Hua,Dong, Yanan,Zheng, Chaonan,Sandoval, Christian A.,Wang, Xue,Makha, Mohamed,Li, Yuehui

supporting information, p. 2883 - 2893 (2019/01/05)

Li and co-workers describe the catalytic cyanation of organic halides with CO2 and NH3. In the presence of Cu2O/DABCO as the catalyst, a variety of aromatic bromides and iodides were transformed to the desired nitrile products with broad functional-group tolerance. Both 13C- and/or 15N-labeled nitriles were obtained conveniently with appropriately isotope-labeled CO2 and NH3. Construction of functionalized chemical compounds from small molecules in a highly selective and efficient manner is crucial for sustainable development. The chemical-based manufacturing sector of the future should aim to produce chemicals from very simple and abundant resources, just as nature uses CO2 and N2 to generate sugars, amino acids, and so forth. In practice, however, the utilization of CO2 for the generation of industrial products, such as drugs and related intermediates, still remains a major challenge. Here, we describe the facile cyanide-free production of high-value nitriles with CO2 and NH3 as the sole sources of carbon and nitrogen, respectively. This practical and catalytic methodology provides a unique strategy for the utilization of small molecules for sustainable and cost-effective applications. Selective cyanation of aryl halides was achieved with CO2 and NH3 as the only sources of carbon and nitrogen, respectively. In the presence of Cu catalysts under low pressure (3 atm), a variety of aromatic iodides and bromides were transformed to the desired nitrile products without the use of toxic metal cyanides. Notably, olefins, esters, amides, alcohols, and amino groups were tolerated. Mechanistic studies suggest that Cu(III)-aryl insertion by isocyanate intermediates is involved. [13C,15N]-labeled nitriles were conveniently accessible from the respective isotope-labeled CO2 and NH3 via this methodology.

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