3-(Trifluoromethyl)phenyl isocyanate Chemical Properties

Melting point:

-26 °C

Boiling point:

54 °C11 mm Hg(lit.)

Density 

1.359 g/mL at 25 °C(lit.)

vapor pressure 

2.44 psi ( 20 °C)

refractive index 

n20/D 1.467(lit.)

Flash point:

138 °F

storage temp. 

Keep Cold

solubility 

soluble in Toluene

form 

clear liquid

color 

Colorless to Almost colorless

Specific Gravity

1.359

Water Solubility 

5.46g/L at 25℃

Sensitive 

Lachrymatory

BRN 

744880

LogP

2.04

CAS DataBase Reference

329-01-1(CAS DataBase Reference)

NIST Chemistry Reference

Benzene, 1-isocyanato-3-(trifluoromethyl)-(329-01-1)

EPA Substance Registry System

3-Trifluoromethylphenyl isocyanate (329-01-1)

Safety Information

Hazard Codes 

Xn,T,T+

Risk Statements 

20/22-37/38-42-36/37/38-26-21/22-22

Safety Statements 

23-28-45-36/37/39-28A-26-36/37-22-9

RIDADR 

UN 3384 6.1/PG 1

WGK Germany 

2

RTECS 

NR0200000

F 

10

Hazard Note 

Toxic/Lachrymatory/Keep Cold

TSCA 

Yes

HazardClass 

6.1

PackingGroup 

II

HS Code 

29291090

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

3-(Trifluoromethyl)phenyl isocyanate Usage And Synthesis

Synthesis

The preparation method is as follows: adding 3-trifluoromethylaniline and chlorobenzene to the reaction flask, stirring, mixing and dissolving it, cooling to 0-10° C., introducing dry hydrogen chloride to make it saturated, and then adding N,N-diisopropylamine. Butyl chloromethylamide, heated to 50°C and kept for 30min, and then introduced phosgene. After a certain amount of phosgene was introduced, the reaction was completed. Then the material is distilled and desolubilized to obtain the finished product.

Chemical Properties

colorless to light yellow liquid

Uses

3-?(Trifluoromethyl)?phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.

Flammability and Explosibility

Not classified

Safety Profile

Moderately toxic by ingestion, inhalation, and intraperitoneal routes. A lachrymator. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits very toxic fumes of NOx and F-. See also ISOCYANATES and FLUORIDES.

3-(Trifluoromethyl)phenyl isocyanate(329-01-1)Related Product Information

• 4'-(Trifluoromethyl)acetophenone
• PHENYL ACETATE
• Trityl olmesartan
• Phenyl isothiocyanate
• PHENYL VALERATE
• ISOCYANIC ACID
• 2-(Trifluoromethyl)benzoic acid
• 2-(Trifluoromethyl)benzaldehyde
• Benzotrifluoride
• Isocyanatocyclohexane
• Propyl isocyanate
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• 3-(Trifluoromethyl)benzaldehyde
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