3-(Trifluoromethyl)benzylamine Chemical Properties

Melting point:

176.5-178.5 °C

Boiling point:

93-97 °C (22 mmHg)

Density 

1.222 g/mL at 25 °C(lit.)

refractive index 

n20/D 1.463(lit.)

Flash point:

160 °F

storage temp. 

Keep in dark place,Inert atmosphere,2-8°C

pka

8.69±0.10(Predicted)

form 

Liquid

Specific Gravity

1.222

color 

Clear colorless to yellow

Water Solubility 

insoluble

Sensitive 

Air Sensitive

BRN 

1102465

InChI

InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2

InChIKey

YKNZTUQUXUXTLE-UHFFFAOYSA-N

SMILES

C1(CN)=CC=CC(C(F)(F)F)=C1

CAS DataBase Reference

2740-83-2(CAS DataBase Reference)

Safety Information

Hazard Codes 

C

Risk Statements 

22-34

Safety Statements 

26-36/37/39-45

RIDADR 

UN 2735 8/PG 3

WGK Germany 

2

Hazard Note 

Corrosive

HazardClass 

8

PackingGroup 

III

HS Code 

29214980

MSDS

• Language:English Provider:3-(Trifluoromethyl)benzylamine
• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

3-(Trifluoromethyl)benzylamine Usage And Synthesis

Chemical Properties

clear colorless to yellowish liquid

Uses

3-(Trifluoromethyl)benzylamine has been used in the preparation of 6-substituted purines.

Synthesis

Synthesis of (6S)-3-{[(benzyloxy)carbonyl][3-(trifluoromethyl)benzyl]amino}-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-A]pyrimidine-6-carboxylic acid from 3-(trifluoromethyl)benzyl bromide and (S)-3-(((benzyloxy)carbonyl)amino)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine -6-carboxylic acid (12a) was performed in the following general steps: to a mixture of acid 1i (4.50 g, 13.7 mmol) in 70 mL THF at 0 °C was added 3-(trifluoromethyl)benzyl bromide (8.35 mL, 54.7 mmol), NaH (60% dispersed in oil, 1.64 g, 41.4 mmol) and TBAI (100 mg, catalytic amount). The reaction mixture was stirred at room temperature for 15 h. The reaction was then quenched by the addition of 50 mL of H2O. The volatile solvent was removed by rotary evaporation and the resulting aqueous solution was partitioned with Et2O. The organic phase was extracted with 20% saturated NaHCO3 solution (3 times). The combined organic extracts were acidified with 1N HCl and extracted with EtOAc (5 times). The combined organic extracts were washed with brine, dried (Na2SO4), and concentrated to give 6.18 g (93% yield) of 3-(trifluoromethyl)benzylamine (12a), a product that could be used in the next step without further purification.

References

[1] Patent: US2003/64962, 2003, A1

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