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(o-Chlorphenyl)acetonitril
2-Cyanobenzyl chloride · O-CHLOROBENZYL CYANIDE · OCCN · 2-CHLOROBENZYL CYANIDE · 2-CHLOROPHENYLACETONITRILE · 2-Chlorobenzyl · 2-Chlorobenzyl cyani · Dopamine Impurity 36
Identifikatoren & physikalische Daten
| CAS No. | 2856-63-5 |
|---|---|
| Summenformel | C8H6ClN |
| Durchschnittliche Molmasse | 151,59 g/mol |
| Monoisotopische Masse | 151,01887687 g/mol |
| SMILES | N#CCc1ccccc1Cl |
| InChIKey | MRDUURPIPLIGQX-UHFFFAOYSA-N |
| PubChem CID | 76112 |
| EC No. | 220-669-4 |
| DTXSID | DTXSID40182773 |
| Lokaler Name | (o-Chlorphenyl)acetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 24 °C (lit.) |
| Siedepunkt | 240-242 °C (lit.) |
| Dichte | 1 |
| Brechungsindex | 1.5425-1.5445 |
| Flammpunkt | >110°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Insoluble in waterChloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorless to Light yellow |
| BRN | 2043683 |
| InChI | 1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2 |
| InChIKey | MRDUURPIPLIGQX-UHFFFAOYSA-N |
| SMILES | Clc1ccccc1CC#N |
| CAS Datenbank | 2856-63-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Chlorobenzyl cyanide(2856-63-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetonitrile, 2-chloro-2-Chlorobenzyl cyanide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (89.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269095 |
| R-Sätze (R) | 36/37/38-23/24/25 |
| Gefahrensymbole | T,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 45-36/37/39-28B-26-22 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2-Chlorobenzyl cyanide was used in the synthesis of clopidogrel, platelet aggregation inhibitor.