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4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
4-isothiocyanato-2-(trifluoroMethyl)benzonitrile · 4-Isothiocyanato-2 · Enzalutamide intermediate · 4-cyano-3-trifluoromenthylphenylisothiocyanate · Isothiocyanato-2-(trifluoromethyl)benzonitrile · 4-isothiocyananto-2-(trifluoromethyl) benzonitrile · Benzonitrile,4-isothiocyanato-2-(trifluoroMethyl)- · 4-isothiocyanoyl-2 - (trifluoromethyl) benzonitrile
Identifikatoren & physikalische Daten
| CAS No. | 143782-23-4 |
|---|---|
| Summenformel | C9H3F3N2S |
| Durchschnittliche Molmasse | 228,2 g/mol |
| Monoisotopische Masse | 227,99690376 g/mol |
| SMILES | N#Cc1ccc(N=C=S)cc1C(F)(F)F |
| InChIKey | TYXKOMAQTWRDCR-UHFFFAOYSA-N |
| PubChem CID | 11615540 |
| EC No. | 691-294-5 |
| DTXSID | DTXSID80932097 |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 324 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Schmelzpunkt | 39.0 to 43.0 °C |
| Siedepunkt | 331℃ |
| Dichte | 1.31 |
| Flammpunkt | 154℃ |
| Lagerbedingungen | Inert atmosphere, 2-8°C |
| Löslichkeit | Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly) |
| Aggregatzustand | powder to lump |
| Farbe | White to Yellow to Green |
| Stabilität | 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 |
| InChIKey | TYXKOMAQTWRDCR-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F |
| CAS Datenbank | 143782-23-4 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Status: No longer Valid Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8138 |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| UN-Transportnummer | UN3439 |
| Zollcode | 2929100090 |
| Gefahrenklasse | 6.1 |
Anwendungen & Verwendung
Verwenden
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.