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: 2024-12-16 11:59:48
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. |
Computed Descriptors for 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile
| InChIKey | TYXKOMAQTWRDCR-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F |
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