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3-Chlorbenzonitril
MCBN · m-Chloro · 3-Chlorbenzonitril · 3-cyanochlorobenzene · 3-CHLOROBENZONITRILE · m-Cyanochlorobenzene · m-chloro-benzonitril · m-Chlorocyanobenzene
Identifikatoren & physikalische Daten
| CAS No. | 766-84-7 |
|---|---|
| Summenformel | C7H4ClN |
| Durchschnittliche Molmasse | 137,56 g/mol |
| Monoisotopische Masse | 137,00322681 g/mol |
| SMILES | N#Cc1cccc(Cl)c1 |
| InChIKey | WBUOVKBZJOIOAE-UHFFFAOYSA-N |
| PubChem CID | 13015 |
| EC No. | 212-172-6 |
| DTXSID | DTXSID20227414 |
| Lokaler Name | 3-Chlorbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 135 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 38-40 °C(lit.) |
| Siedepunkt | 94 °C (11 mmHg) |
| Dichte | 1.14 |
| Brechungsindex | 1.4530 (estimate) |
| Flammpunkt | 207 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Löslichkeit | insoluble |
| BRN | 1906694 |
| InChI | 1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H |
| InChIKey | WBUOVKBZJOIOAE-UHFFFAOYSA-N |
| SMILES | Clc1cccc(c1)C#N |
| CAS Datenbank | 766-84-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Chlorobenzoic acid nitrile(766-84-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (81.8%): Harmful if swallowed [Warning Acute toxicity, oral]P262, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzonitrile, 3-chloro-Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/192973-Chlorobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (81.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269095 |
| RTECS-Nr. | DI2600000 |
| R-Sätze (R) | 36-21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 23-24/25 |
| Gefahrenklasse | 6.1Eye Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Chlorobenzonitrile is an intermediate for the synthesis of agrochemicals, pharmaceuticals, chemical intermediates and high performance pigments.