4-isothiocyanato-2-(trifluoroMethyl)benzonitrile

CAS NO.：143782-23-4
Empirical Formula: C9H3F3N2S
Molecular Weight: 228.19
MDL number: MFCD09800709
EINECS: 1592732-453-0
SAFETY DATA SHEET (SDS)
Update Date: 2024-08-30 16:37:05

What is 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile?

The Uses of 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile

4-isothiocyanato-2-(trifluoroMethyl)benzonitrile is a reagent used to synthesize thioimidazolinone compounds and is a potential anti-prostate cancer drug. It is also used as an intermediate of enzalutamide.

Synthesis

4-Amino-2-trifluoromethylbenzonitrile (2.23 g, 12 mmol) was added portion-wise over15 minutes into the well-stirred heterogeneous mixture of thiophosgene (1 ml, 13 mmol) in water (22 ml) at room temperature. Stirring was continued for an additional 1 h. The reaction medium was extracted with chloroform (3 x 15 ml). The combined organic phase was dried over MgSO4 and evaporated to dryness under reduced pressure to yield the desired product, 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile, as a brownish solid and was used as such for the next step (2.72 g, 11.9 mmol, 99%).

Properties of 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile

Melting point:	39.0 to 43.0 °C
Boiling point:	331℃
Density	1.31
Flash point:	154℃
solubility	Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly)
form	powder to lump
color	White to Yellow to Green
Stability:	Hygroscopic, Moisture sensitive
InChI	InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
CAS DataBase Reference	143782-23-4

Safety information for 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H227:Flammable liquids H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation
Precautionary Statement Codes	P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool.