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5-Amino-2-chlorobenzotrifluoride

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Name

5-Amino-2-chlorobenzotrifluoride

EINECS 206-277-6
CAS No. 320-51-4 Density 1.425 g/cm3
PSA 26.02000 LogP 3.52220
Solubility Melting Point 34-38 °C(lit.)
Formula C7H5ClF3N Boiling Point 242.8 °C at 760 mmHg
Molecular Weight 195.57 Flash Point >110 °C
Transport Information UN 2811 Appearance White to pinkish crystalline powder
Safety 22-24/25-45-36-26 Risk Codes 36/37/38-23/24/25
Molecular Structure Molecular Structure of 320-51-4 (Benzenamine,4-chloro-3-(trifluoromethyl)-) Hazard Symbols IrritantXi, ToxicT
Synonyms

m-Toluidine,4-chloro-a,a,a-trifluoro-(6CI,7CI,8CI);(4-Chloro-3-trifluoromethylphenyl)amine;2-Chloro-5-aminobenzotrifluoride;3-(Trifluoromethyl)-4-chloroaniline;3-Amino-6-chlorobenzotrifluoride;4-Chloro-3-(trifluoromethyl)aniline;4-Chloro-3-(trifluoromethyl)benzenamine;4-Chloro-a,a,a-trifluoro-m-toluidine;NSC 61405;

 

5-Amino-2-chlorobenzotrifluoride Synthetic route

777-37-7

4-chloro-3-(trifluoromethyl)nitrobenzene

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With sodium tetrahydroborate; TPGS-750-M In tetrahydrofuran; water at 20℃; for 1h; Catalytic behavior; Reagent/catalyst;98%
With sodium tetrahydroborate In tetrahydrofuran; water at 20℃; for 2h; Inert atmosphere; Green chemistry; chemoselective reaction;94%
With sodium tetrahydroborate; iron; water at 20℃; for 2h;94%
98-16-8

3-trifluoromethylaniline

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With copper dichloride; 1-hexyl-3-methylimidazol-1-ium chloride at 40℃; for 8h; regioselective reaction;94%
320-50-3

1,4-dichloro-2-trifluoromethylbenzene

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With ammonium hydroxide; potassium phosphate; copper(l) iodide; N1,N2-bis(5-methyl-[1,1'-biphenyl]-2-yl)oxalamide In water; dimethyl sulfoxide at 110℃; for 24h; Inert atmosphere;84%
Multi-step reaction with 2 steps
1: hydrazine hydrate; pyridine / ethyl acetate; dichloromethane / 4 h / 130 °C / Autoclave
2: Raney nickel / methanol / 1 h / Reflux
View Scheme
445-01-2

5-bromo-2-chlorobenzotrifluoride

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
Stage #1: 5-bromo-2-chlorobenzotrifluoride With magnesium In tetrahydrofuran Inert atmosphere;
Stage #2: With C10H17NO In tetrahydrofuran; toluene at -45℃; for 2h; Inert atmosphere;
Stage #3: With ammonium chloride In tetrahydrofuran; water; toluene Inert atmosphere;
61%
99586-65-9

4-chloropicolinamide

123-30-8

4-amino-phenol

A

284462-80-2

4-(4-aminophenoxy)-2-pyridinecarboxamide

B

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With potassium tert-butylate; sodium chloride In methanol; hexane; ethyl acetate; N,N-dimethyl-formamideA 58%
B n/a
With potassium tert-butylate; sodium chloride In methanol; hexane; ethyl acetate; N,N-dimethyl-formamideA 58%
B n/a
With potassium tert-butylate; sodium chloride In methanol; hexane; ethyl acetate; N,N-dimethyl-formamideA 58%
B n/a
1198619-79-2

1-(4-bromophenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)-5-thioxoimidazolidine-2,4-dione

100-46-9

benzylamine

A

1198619-80-5

3-benzyl-5-(benzylimino)-1-(4-bromophenyl)imidazolidine-2,4-dione

B

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
for 1h; Reflux;A 51%
B n/a
369-77-7

cloflucarban

A

106-47-8

4-chloro-aniline

B

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With sodium hydroxide In ethanol; water at 83℃; for 24h; Irradiation; further reagents, further conditions;
88-16-4

1-chloro-2-(trifluoromethyl)benzene

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 60 percent / HNO3; H2SO4 / 0.5 h / 50 - 60 °C
2: 65 percent / NaSH*9H2O; NaHCO3 / methanol; H2O / 1 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: HNO3, H2SO4
2: H2 / PtO2
View Scheme
Multi-step reaction with 2 steps
1: nitric acid; sulfuric acid / 1 h / Heating
2: palladium 10% on activated carbon; hydrogen / methanol / 2 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: acetic anhydride; nitric acid / 3 h / 10 - 12 °C
2: iron(III) chloride hexahydrate; hydrazine hydrate / ethanol / 3 h / Reflux
View Scheme
Multi-step reaction with 2 steps
1: sulfuric acid; nitric acid / water / 18 h / 0 - 20 °C / Inert atmosphere; Schlenk technique
2: iron; ammonium chloride; hydrogenchloride / ethanol; water / 2 h / 80 °C / Inert atmosphere; Schlenk technique
View Scheme
445-01-2

5-bromo-2-chlorobenzotrifluoride

A

1445972-32-6

C14H7Cl2F6N

B

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With dicyclohexyl(2',4',6'-triisopropyl-5-methoxy-3,4,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; C50H70NO4PPdS; C50H70NO4PPdS; dicyclohexyl(2',4',6'-triisopropyl-4-methoxy-3,5,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; ammonia; sodium t-butanolate In 1,4-dioxane at 100℃; for 24h; Inert atmosphere; Overall yield = 72 %; Overall yield = 140.9 mg;
755037-03-7

regorafenib

A

757251-39-1

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

B

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
In water; acetonitrile at 80℃; for 72h;
755037-03-7

regorafenib

A

757251-39-1

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

B

1333390-56-9

1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-hydroxyphenyl)urea

C

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With hydrogenchloride at 80℃; for 5h;
67-56-1

methanol

755037-03-7

regorafenib

A

757251-39-1

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

B

4-(4-acetamido-3-fluorophenoxy)-N-methylpicolinamide

C

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With sodium hydroxide at 80℃; for 24h;
91626-53-8

2-chloro-1-(trifluoromethyl)phenylhydrazine

320-51-4

4-chloro-3-trifluoromethyl-aniline

Conditions
ConditionsYield
With Raney nickel In methanol for 1h; Time; Reflux;8.6 g
32315-10-9

bis(trichloromethyl) carbonate

320-51-4

4-chloro-3-trifluoromethyl-aniline

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
With triethylamine In dichloromethane100%
In ethyl acetate at 80℃; for 1h;99.2%
In ethyl acetate at -5 - 80℃; for 3h; Solvent;95%
320-51-4

4-chloro-3-trifluoromethyl-aniline

1,3-bis(4-chloro-3-(trifluoromethyl)phenyl)triazene

Conditions
ConditionsYield
With SHNC In water for 25h; Ambient temperature;99%
79-04-9

chloroacetyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

351-33-7

[(4-chloro-3-trifluoromethylphenyl)aminocarbonylmethyl]chloride

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0℃; Inert atmosphere;99%
With pyridine In dichloromethane at 0 - 20℃; for 2h;98%
With triethylamine In dichloromethane at 0℃; for 1.5h;84.7%
Stage #1: chloroacetyl chloride; 4-chloro-3-trifluoromethyl-aniline With sodium hydrogencarbonate In diethyl ether; water at 20℃; for 1h; Schotten-Baumann Reaction;
Stage #2: With hydrogenchloride In diethyl ether; water
With triethylamine In dichloromethane at 0℃; for 1.5h;

2-benzyl-1-oxo-1,2,3,4,4a,7,8,8a-octahydroisoquinoline-8-carboxylic acid

320-51-4

4-chloro-3-trifluoromethyl-aniline

2-benzyl-N-(2,4-dichlorophenyl)-1-oxo-1,2,3,4,4a,7,8,8a-octahydroisoquinoline-8-carboxamide

Conditions
ConditionsYield
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap In dichloromethane at 20℃; for 14h; Product distribution / selectivity; Inert atmosphere; Combinatorial reaction / High throughput screening (HTS);99%
98946-18-0

tert-Butyl 2,2,2-trichloroacetimidate

320-51-4

4-chloro-3-trifluoromethyl-aniline

1631962-34-9

tert-butyl(4-chloro-3-trifluoromethylphenyl)amine

Conditions
ConditionsYield
With copper(II) bis(trifluoromethanesulfonate) In nitromethane at 20℃; for 2h; Inert atmosphere;99%
598-21-0

2-Bromoacetyl bromide

320-51-4

4-chloro-3-trifluoromethyl-aniline

2-bromo-N-(4-chloro-3-(trifluoromethyl)phenyl)acetamide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;99%
2094-72-6

1-Adamantanecarbonyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

N-[4-chloro-3-(trifluoromethyl)phenyl]adamantane-1-carboxamide

Conditions
ConditionsYield
With triethylamine In acetone at 90℃; for 3h; Inert atmosphere;99%
1885-14-9

phenyl chloroformate

320-51-4

4-chloro-3-trifluoromethyl-aniline

phenyl (4-chloro-3-(trifluoromethyl)phenyl) carbamate

Conditions
ConditionsYield
With potassium carbonate In water; toluene at 20℃; for 1h; Cooling with ice;99%
917-61-3

sodium isocyanate

320-51-4

4-chloro-3-trifluoromethyl-aniline

343247-69-8

4-chloro-3-trifluoromethylphenylurea

Conditions
ConditionsYield
With acetic acid In water at 40 - 50℃; for 2h; Temperature;97.2%
With acetic acid In water at 40 - 45℃; for 1 - 2h; Product distribution / selectivity;
With acetic acid In water at 40 - 45℃; Product distribution / selectivity;
320-51-4

4-chloro-3-trifluoromethyl-aniline

30806-83-8

p-ethoxycarbonylphenyl isocyanate

N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-ethoxycarbonylphenyl) urea

Conditions
ConditionsYield
In dichloromethane97%
In dichloromethane97%
In dichloromethane97%
In dichloromethane97%
In dichloromethane at 20℃;97%
145013-05-4

tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanethioyl)carbamate

320-51-4

4-chloro-3-trifluoromethyl-aniline

1443231-54-6

N,N′-bis(tert-butoxycarbonyl)-N′′-4-chloro-3-(trifluoromethyl)guanidine

Conditions
ConditionsYield
With tert.-butylhydroperoxide; iodine In water; toluene at 20℃;97%
With triethylamine; copper dichloride In dichloromethane at 20℃; for 16h;72%
With iodine; triethylamine In toluene at 0℃;65%
320-51-4

4-chloro-3-trifluoromethyl-aniline

160893-07-2

2-chloro-5-methoxyquinoline

N-(4-chloro-3-(trifluoromethyl)phenyl)-5-methoxyquinolin-2-amine

Conditions
ConditionsYield
In neat (no solvent) at 160℃;97%
In neat (no solvent) at 160℃;
2905-24-0

3-Bromobenzenesulfonyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

3-bromo-N-(4-chloro-3-(trifluoromethyl)phenyl)benzenesulfonamide

Conditions
ConditionsYield
With dmap In toluene at 55℃; Sealed tube;97%
757251-39-1

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

42558-54-3

Methyl 4-methyl-3-oxopentanoate

320-51-4

4-chloro-3-trifluoromethyl-aniline

755037-03-7

regorafenib

Conditions
ConditionsYield
With dmap In N,N-dimethyl-formamide at 140℃; for 4h; Temperature; Green chemistry;96.8%
757251-39-1

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

868-84-8

S,S-dimethyl dithiocarbonate

320-51-4

4-chloro-3-trifluoromethyl-aniline

755037-03-7

regorafenib

Conditions
ConditionsYield
With tetra(n-butyl)ammonium hydroxide In tetrahydrofuran at 35℃; for 1.33333h; Green chemistry;96.2%
39603-24-2

5,7-dimethylisatin

320-51-4

4-chloro-3-trifluoromethyl-aniline

3-[(Z)-4-Chloro-3-trifluoromethyl-phenylimino]-5,7-dimethyl-1,3-dihydro-indol-2-one

Conditions
ConditionsYield
grinding in agate mortar;96%
762-04-9

phosphonic acid diethyl ester

320-51-4

4-chloro-3-trifluoromethyl-aniline

36663-00-0

1-phenyl-3-(4-chlorophenyl)-4-pyrazolecarboxaldehyde

diethyl (((4-chloro-3-(trifluoromethyl)phenyl)amino)(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methyl)phosphonate

Conditions
ConditionsYield
With Porcine Pancreas Lipase In neat (no solvent) at 45℃; Enzymatic reaction;96%
3282-30-2

pivaloyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

13691-92-4

N-(4-chloro-3-trifluoromethylphenyl)-2,2-dimethylpropionamide

Conditions
ConditionsYield
In triethylamine95%
With triethylamine In tetrahydrofuran at 0 - 20℃; for 4h;60%
In triethylamine
In triethylamine
1885-14-9

phenyl chloroformate

320-51-4

4-chloro-3-trifluoromethyl-aniline

871555-75-8

(4-chloro-3-trifluoromethylphenyl)carbamic acid phenyl ester

Conditions
ConditionsYield
With triethylamine In dichloromethane at 5 - 20℃; for 2h;95%
In dichloromethane at 20℃; for 1h;94%
With pyridine In dichloromethane at 0 - 20℃;93.8%
320-51-4

4-chloro-3-trifluoromethyl-aniline

85862-78-8

4-azido-1-chloro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
Stage #1: 4-chloro-3-trifluoromethyl-aniline With hydrogenchloride In water; acetonitrile at 20℃; for 0.333333h;
Stage #2: With sodium nitrite In water; acetonitrile at 20℃; for 1h;
Stage #3: With sodium azide In water; acetonitrile at 0 - 20℃; for 1h;
95%
Stage #1: 4-chloro-3-trifluoromethyl-aniline With hydrogenchloride; sodium nitrite In ethyl acetate at 0℃; for 0.5h;
Stage #2: With sodium azide In ethyl acetate at 20℃; for 2h;
62%
With sodium azide; sodium nitrite In acetonitrile at 0 - 5℃; for 1h;
123-30-8

4-amino-phenol

320-51-4

4-chloro-3-trifluoromethyl-aniline

1129683-83-5

4-[ ({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenol

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 130 - 135℃; for 3h; Temperature;94.8%
762-04-9

phosphonic acid diethyl ester

320-51-4

4-chloro-3-trifluoromethyl-aniline

21487-45-6

1,3-diphenyl-4-formylpyrazole

[(4-chloro-3-trifluoromethyl-phenylamino)-(1,3-diphenyl-1H-pyrazol-4-yl)methyl]phosphonic acid diethyl ester

Conditions
ConditionsYield
With Porcine Pancreas Lipase In neat (no solvent) at 45℃; Enzymatic reaction;94%
943606-84-6

1-chloro-6-methyl-5-nitroisoquinoline

320-51-4

4-chloro-3-trifluoromethyl-aniline

C17H11ClF3N3O2

Conditions
ConditionsYield
With trifluoroacetic acid In isopropyl alcohol at 20 - 90℃; for 18h; Inert atmosphere;93.3%
336-94-7

difluoronitroacetyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

123633-41-0

N-(4-Chloro-3-trifluoromethyl-phenyl)-2,2-difluoro-2-nitro-acetamide

Conditions
ConditionsYield
In diethyl ether at 29.9℃; for 0.5h;93%
320-51-4

4-chloro-3-trifluoromethyl-aniline

618-51-9

3-Iodobenzoic acid

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-iodobenzamide

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 70℃; for 20h;93%
320-51-4

4-chloro-3-trifluoromethyl-aniline

2937-50-0

Allyl chloroformate

(4-chloro-3-trifluoromethyl aniline)carboxylic acid allyl ester

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In ethyl acetate at 0 - 5℃; for 2h; Reagent/catalyst; Solvent;92.5%
4755-77-5

Ethyl oxalyl chloride

320-51-4

4-chloro-3-trifluoromethyl-aniline

17738-62-4

ethyl 2-((4-chloro-3-(trifluoromethyl)phenyl)amino)-2-oxoacetate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃;92%
With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 0.5h; Inert atmosphere; Schlenk technique;87%
With triethylamine In dichloromethane at 20℃;
37517-81-0

3-chloro-3-oxopropanoic acid methyl ester

320-51-4

4-chloro-3-trifluoromethyl-aniline

methyl 3-((4-chloro-3-(trifluoromethyl)phenyl)amino)-3-oxopropanoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;92%

5-Amino-2-chlorobenzotrifluoride Specification

The 5-Amino-2-chlorobenzotrifluoride with CAS registry number of 320-51-4 is also known as 3-(Trifluoromethyl)-4-chloroaniline. The IUPAC name is 4-Chloro-3-(trifluoromethyl)aniline. It belongs to product categories of Amines and Anilines; Aromatic Halides (substituted); Aniline Series. Its EINECS registry number is 206-277-6. In addition, the formula is C7H5ClF3N and the molecular weight is 195.57. Besides, this chemical is a white to pinkish crystalline powder.

Physical properties about 5-Amino-2-chlorobenzotrifluoride are: (1)XLogP3: 3.5; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 4; (4)Exact Mass: 195.006261; (5)MonoIsotopic Mass: 195.006261; (6)Topological Polar Surface Area: 26; (7)Heavy Atom Count: 12; (8)Complexity: 159; (9)Covalently-Bonded Unit Count: 1.

Uses of 5-Amino-2-chlorobenzotrifluoride: it is used as medicine and pesticide intermediate. What's more, it is used to produce 1,3-bis(4-chloro-3-(trifluoromethyl)phenyl)triazene. The reaction occurs with reagent SHNC and solvent H2O at ambient temperature for 25 hours. The yield is about 99%.

5-Amino-2-chlorobenzotrifluoride is used to produce 1,3-bis(4-chloro-3-(trifluoromethyl)phenyl)triazene.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. Avoid contact with skin and eyes and do not breathe dust. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1N)C(F)(F)F)Cl
2. InChI: InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
3. InChIKey: ASPDJZINBYYZRU-UHFFFAOYSA-N

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