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(3-Fluorphenyl)acetonitril
3-FLUOROBENZYL CYANIDE · m-Fluorobenzylcyanide · Vericiguat Impurity 74 · 3-FluorobenzylCyanide>M-FLUOROPHENYLACETONITRILE · 3-FLUOROPHENYLACETONITRILE · 3-fluoro-benzeneacetonitril · 3-FLUOROBENZENEACETONITRILE · Benzeneacetonitrile, 3-fluoro-
Identifikatoren & physikalische Daten
| CAS No. | 501-00-8 |
|---|---|
| Summenformel | C8H6FN |
| Durchschnittliche Molmasse | 135,14 g/mol |
| Monoisotopische Masse | 135,04842741 g/mol |
| SMILES | N#CCc1cccc(F)c1 |
| InChIKey | DEJPYROXSVVWIE-UHFFFAOYSA-N |
| PubChem CID | 68145 |
| EC No. | 207-918-2 |
| DTXSID | DTXSID4060107 |
| Lokaler Name | (3-Fluorphenyl)acetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 21 °C |
| Siedepunkt | 113-114 °C18 mm Hg(lit.) |
| Dichte | 1.163 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.502(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorles to Yellow to Orange |
| Wichte | 1.163 |
| BRN | 1861071 |
| InChI | InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 |
| InChIKey | DEJPYROXSVVWIE-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=CC=CC(F)=C1 |
| CAS Datenbank | 501-00-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetonitrile, 3-fluoro-(501-00-8) |
| EPA chemische Informationen | Benzeneacetonitrile, 3-fluoro- (501-00-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.9%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi,T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-37/39-24/25-36 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
3-Fluorophenylacetonitrile is a phenylacetonitrile derivative that is mainly used in pharmaceutical manufacturing or organic synthesis. It is used as a pharmaceutical intermediate for Lemborexant. The drug is a dual receptor orexin antagonist (DORA) approved for the treatment of primary insomnia.