HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Fluorbenzonitril
PFBN · P-FLUOROBENZONITRILE · For fluorobenzonitrile · 4-fluoronitrile · 4-florobenzonitrile · P-Fluorobenzonitile · 4-fluoro-benzonitril · p-Cyanofluorobenzene
Identifikatoren & physikalische Daten
| CAS No. | 1194-02-1 |
|---|---|
| Summenformel | C7H4FN |
| Durchschnittliche Molmasse | 121,11 g/mol |
| Monoisotopische Masse | 121,03277735 g/mol |
| SMILES | N#Cc1ccc(F)cc1 |
| InChIKey | AEKVBBNGWBBYLL-UHFFFAOYSA-N |
| PubChem CID | 14517 |
| ChEMBL | CHEMBL3248213 |
| ChEBI | CHEBI:194793 |
| EC No. | 214-784-9 |
| DTXSID | DTXSID6061600 |
| Lokaler Name | 4-Fluorbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 127 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 32-34 °C (lit.) |
| Siedepunkt | 188 °C/750 mmHg (lit.) |
| Dichte | 1.1070 |
| Brechungsindex | 1.4925 |
| Flammpunkt | 150 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Chloroform, Ethyl AcetateInsoluble in water. |
| Aggregatzustand | Crystalline Low Melting Solid |
| Farbe | White |
| BRN | 2041517 |
| InChI | 1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H |
| InChIKey | AEKVBBNGWBBYLL-UHFFFAOYSA-N |
| SMILES | Fc1ccc(cc1)C#N |
| CAS Datenbank | 1194-02-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 4-fluoro-(1194-02-1) |
| EPA chemische Informationen | 4-Fluorobenzonitrile (1194-02-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (13.6%): Flammable solid [Danger Flammable solids]P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzonitrile, 4-fluoro-Status: Active Update: 19-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31129 |
| Hazard Classes and Categories | Flam. Sol. 1 (13.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1325 |
| Zollcode | 29269095 |
| RTECS-Nr. | DI4368500 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. |
| Gefahrensymbole | Xn,T,Xi |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 36/37-36/37/39-26-36 |
| Gefahrenklasse | 4.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1 |
| Verpackungsgruppe | Ⅱ |
| Lagerklasse | 4.1B - Flammable solid hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Fluorobenzonitrile is used in the synthesis of flurenones, pharmaceutical prerequisites, as well as opiod receptor antagonists.