HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(Trifluoromethyl)benzoylacetonitrile
3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE · 3-(triflouromethyl)benzoylacetonitrile · 2-Cyano-3'-(trifluoromethyl)acetophenone · 3-(Trifluoromethyl)benzoylacetonitrile97% · 3-(Trifluoromethyl)benzoylacetonitrile 97% · β-Oxo-3-(trifluoromethyl)benzenepropanenitrile · 3-Oxo-3-(3-trifluoromethyl-phenyl)-propionitrile · 3-OXO-3-[3-(TRIFLUOROMETHYL)PHENYL]PROPANENITRILE
Identifikatoren & physikalische Daten
| CAS No. | 27328-86-5 |
|---|---|
| Summenformel | C10H6F3NO |
| Durchschnittliche Molmasse | 213,16 g/mol |
| Monoisotopische Masse | 213,0401483 g/mol |
| SMILES | N#CCC(=O)c1cccc(C(F)(F)F)c1 |
| InChIKey | GEPORLBYZLQDOB-UHFFFAOYSA-N |
| PubChem CID | 520304 |
| EC No. | 641-235-4 |
| DTXSID | DTXSID40334311 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 289 |
| Schmelzpunkt | 60-62°C |
| Siedepunkt | 280.0±40.0 °C(Predicted) |
| Dichte | 1.296±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. -20°C |
| Löslichkeit | Chloroform (Very Slightly), DMSO (Slightly) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 7.04±0.10(Predicted) |
| Farbe | Cream to yellow |
| BRN | 2373428 |
| CAS Datenbank | 27328-86-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation]H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| UN-Transportnummer | 3439 |
| Zollcode | 2926907090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
3-(Trifluoromethyl)benzoylacetonitrile is used as a pharmaceutical intermediate.