HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Trifluoromethyl)phenylacetonitrile
TIMTEC-BB SBB006690 · 4-TRIFLUOROMETHYLBENZYLCYANIDE · P-TRIFLUOROMETHYLBENZYL CYANIDE · Trifluoromethyl phenylacetonitrile · p-Trifluoromethylphenylacetonitrile · 4-(TRIFLUOROMETHYL)PHENYLACETONITRILE · 4-(Trifluoromethyl)benzeneacetonitrile · 4-(Trifluoromethyl)phenylacetonitrile 98%
Identifikatoren & physikalische Daten
| CAS No. | 2338-75-2 |
|---|---|
| Summenformel | C9H6F3N |
| Durchschnittliche Molmasse | 185,15 g/mol |
| Monoisotopische Masse | 185,04523385 g/mol |
| SMILES | N#CCc1ccc(C(F)(F)F)cc1 |
| InChIKey | QNKOCFJZJWOXDE-UHFFFAOYSA-N |
| PubChem CID | 75359 |
| EC No. | 219-052-2 |
| DTXSID | DTXSID20177940 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 47-49 °C(lit.) |
| Siedepunkt | 131-132 °C20 mm Hg(lit.) |
| Dichte | 1,23 g/cm3 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Insoluble in water |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 909641 |
| InChI | 1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2 |
| InChIKey | QNKOCFJZJWOXDE-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccc(CC#N)cc1 |
| CAS Datenbank | 2338-75-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(Trifluoromethyl)phenylacetonitrile(2338-75-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38-20/21/22/36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-26/36/37/39-36/37/39 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Trifluoromethyl)phenylacetonitrile was used in the preparation of:1,4-bis[2-cyano-2-(4-(trifluoromethyl)phenyl)vinyl]benzenecyano-substituted distyrylbenzene derivative, novel n-type organic semiconductor