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1,1'-(1,3-Butadiin-1,4-diyl)bisbenzol
1,4-diphenylbuta-1,3-diyne · NSC 529170 · Diphenylbutadiyne · butadiyne,diphenyl- · Diphenylbiacetylene · DIPHENYLDIACETYLENE · TIMTEC-BB SBB008711 · Butadiyne, diphenyl-
Identifikatoren & physikalische Daten
| CAS No. | 886-66-8 |
|---|---|
| Summenformel | C16H10 |
| Durchschnittliche Molmasse | 202,25 g/mol |
| Monoisotopische Masse | 202,07825032 g/mol |
| SMILES | C(C#Cc1ccccc1)#Cc1ccccc1 |
| InChIKey | HMQFJYLWNWIYKQ-UHFFFAOYSA-N |
| PubChem CID | 70174 |
| ChEBI | CHEBI:51588 |
| EC No. | 212-953-1 |
| DTXSID | DTXSID8061264 |
| Lokaler Name | 1,1'-(1,3-Butadiin-1,4-diyl)bisbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 289 |
| Stoffklassen | Other Classes -> Aromatic Hydrocarbons |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Physical Description | White needles[MSDSonline] |
| Schmelzpunkt | 86-87 °C (lit.) |
| Siedepunkt | 210 °C / 3mmHg |
| Dichte | 1.2615 (estimate) |
| Brechungsindex | 1.5000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| Löslichkeit | Sparingly soluble in water(5.5E-4 g/L) (25°C). Soluble in toluene almost transparency. |
| BRN | 1910105 |
| InChI | InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H |
| InChIKey | HMQFJYLWNWIYKQ-UHFFFAOYSA-N |
| SMILES | C(C1=CC=CC=C1)#CC#CC1=CC=CC=C1 |
| CAS Datenbank | 886-66-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis- (886-66-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritant[MSDSonline] See Phenylacetylene. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29029090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,4-Diphenylbutadiyne was used in the preparation of 7,8-dehydropurpurin dimers via two-fold Pd-catalyzed [3+2] annulation of meso-bromoporphyrin.