4-AMINO-2-CHLOROBENZOTRIFLUORIDE Chemical Properties

Boiling point:

112-115 °C

Density 

1.425±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,2-8°C

form 

liquid

pka

1.71±0.10(Predicted)

color 

Faintly hazy khaki

InChI

InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2

InChIKey

KZAMRRANXJVDCD-UHFFFAOYSA-N

SMILES

C1(N)=CC=C(C(F)(F)F)C(Cl)=C1

CAS DataBase Reference

445-13-6(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

20/21/22-36/37/38

Safety Statements 

26-36/37/39

RIDADR 

2810

Hazard Note 

Irritant

HazardClass 

6.1

PackingGroup 

Ⅲ

HS Code 

2921420090

4-AMINO-2-CHLOROBENZOTRIFLUORIDE Usage And Synthesis

Uses

3-Chloro-4-trifluoromethylaniline

Synthesis

Step A. Preparation of 2-chloro-4-nitro-1-trifluoromethylbenzene

1-bromo-2-chloro-4-nitrobenzene (1.86 g, 7.86 mmol) and CuI (0.225 g, 1.18 mmol) were mixed in anhydrous DMF (50 mL) were mixed and degassed with N2 for 15 min. Methyl fluorosulfonyl difluoroacetate (3.53 g, 23.6 mmol) was added and the mixture was heated at 80 ??C for 16 hours. After cooling to room temperature, the reaction mixture was partitioned between ethyl acetate (100 mL) and brine (100 mL). The aqueous layer was extracted with additional ethyl acetate (100 mL). The combined organics were washed with 3 x 200 mL of brine, dried with Na2sO4, concentrated and purified by chromatography, eluting with ethyl acetate/hexane (1:9).

Step B. Preparation of 4-amino-2-chlorobenzotrifluoride

Tin(II) chloride dihydrate (4.97 mmol) was added to a solution of 2-chloro-4-nitro-1-trifluoromethylbenzene (4.14 mmol) in methanol in a single addition at room temperature and the mixture was stirred for 16 hours. The mixture was concentrated in vacuum and purified by chromatography, eluting with ethyl acetate/hexane (1:4 to 2:3) to give the title compound.

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