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4-(Bromoacetyl)benzonitrile
2-Bromo-4'-cyanoacetophenone · 4-CYANOPHENACYL BROMIDE · NSC 157569 · 4-CyanophenacyL · BUTTPARK 41\03-55 · GSK-3 Inhibitor 5 · cyanophenacylbromide · 4-CYANOPHECYL BROMIDE
Identifikatoren & physikalische Daten
| CAS No. | 20099-89-2 |
|---|---|
| Summenformel | C9H6BrNO |
| Durchschnittliche Molmasse | 224,05 g/mol |
| Monoisotopische Masse | 222,96327591 g/mol |
| SMILES | N#Cc1ccc(C(=O)CBr)cc1 |
| InChIKey | LJANCPRIUMHGJE-UHFFFAOYSA-N |
| PubChem CID | 98654 |
| ChEMBL | CHEMBL1801622 |
| EC No. | 606-435-8 |
| DTXSID | DTXSID00173920 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 210 |
| Schmelzpunkt | 92-96 °C(lit.) |
| Siedepunkt | 342.4±22.0 °C(Predicted) |
| Dichte | 1.56±0.1 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to light yellow |
| BRN | 2087648 |
| InChI | InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2 |
| InChIKey | LJANCPRIUMHGJE-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(C(CBr)=O)C=C1 |
| CAS Datenbank | 20099-89-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 27-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19711 |
| Hazard Classes and Categories | Acute Tox. 4 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2928 6.1/PG 2 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-27-36/37/39-45 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
4-(2-Bromoacetyl)benzonitrile is useful for the irreversible inhibitory activity of Glycogen synthase kinase 3 (GSK-3). Phenylhalomethylketones can be used in the study of novel GSK-3 inhibitors.