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1,4-Dibromnaphthalin
1,4-DBN · 1,4-dibromo-naphthalen · SKL252 · 1,4-DibromonaphthaL · 1,4-DIBROMONAPHTHALE · Glycerol Impurity 58 · ,4-dibromonaphthalene · 1,4-DIBROMONAPTHALENE
Identifikatoren & physikalische Daten
| CAS No. | 83-53-4 |
|---|---|
| Summenformel | C10H6Br2 |
| Durchschnittliche Molmasse | 285,96 g/mol |
| Monoisotopische Masse | 283,88362439 g/mol |
| SMILES | Brc1ccc(Br)c2ccccc12 |
| InChIKey | IBGUDZMIAZLJNY-UHFFFAOYSA-N |
| PubChem CID | 66521 |
| EC No. | 201-484-8 |
| DTXSID | DTXSID6058893 |
| Lokaler Name | 1,4-Dibromnaphthalin |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 140 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 80-82 °C |
| Siedepunkt | 288.1°C (rough estimate) |
| Dichte | 1.8199 (estimate) |
| Dampfdruck | 0-93.326Pa at 25℃ |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, DMSO (Slightly), Methanol (Slightly)347.9ug/L(25 ºC) |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White to light beige |
| Henry-Konstante | 5.8×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H |
| InChIKey | IBGUDZMIAZLJNY-UHFFFAOYSA-N |
| SMILES | C1(Br)=C2C(C=CC=C2)=C(Br)C=C1 |
| LogP (Verteilungskoeffizient) | 4.95-5.02 |
| CAS Datenbank | 83-53-4(CAS DataBase Reference) |
| EPA chemische Informationen | Naphthalene, 1,4-dibromo- (83-53-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (69.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 13 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27156 |
| Hazard Classes and Categories | Skin Irrit. 2 (69.2%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29039990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-26 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
1,4-Dibromonaphthalene is used in the annelation of PAHs. Also used in the synthesis of novel, orally active dual NK1/NK2 antagonists.
Herstellung & Synthese
synthetische
An environment-friendly method was developed to synthesize 1,4-dibromonaphthalene (1,4-DBN) using 1,3-dialkylimidazolium and pyridinium ionic liquids as catalysts, over which the yields of 1,4-DBN were obtained as high as 100%.An environment-friendly method for synthesis of 1,4-dibromo-naphthalene in aqueous solution of ionic liquids