3-(Trifluoromethyl)phenyl isocyanate Property

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

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

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Danger

Hazard statements

H226Flammable liquid and vapour

H302Harmful if swallowed

H311Toxic in contact with skin

H315Causes skin irritation

H317May cause an allergic skin reaction

H318Causes serious eye damage

H330Fatal if inhaled

H335May cause respiratory irritation

H411Toxic to aquatic life with long lasting effects

Precautionary statements

P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.

P273Avoid release to the environment.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

3-(Trifluoromethyl)phenyl isocyanate Chemical Properties,Usage,Production

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.