(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one; palladium

PD(DBA)2 · Pd(dba)3 · PALLADIUM(0) BIS(DIBENZYLIDENEACETONE) · Bis(dibenzylideneacetone)dipalladium · Tris(dibenzylideneacetone)diplalladium(I) · tris(dibenzylideneacetone)dipalladium(o)(pd2(dba)3) · Tris(dibenzylideneacetone · Tris(dibenzylideneacetone)dipalladium

https://huagongshe.com/de/chemical/6505921

Molekülstruktur von (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one; palladium

Identifikatoren & physikalische Daten

CAS No.	52409-22-0
Summenformel	C34H28O2Pd
Durchschnittliche Molmasse	575 g/mol
Monoisotopische Masse	574,11241 g/mol
SMILES	O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd]
InChIKey	UKSZBOKPHAQOMP-SVLSSHOZSA-N
PubChem CID	6505921
EC No.	620-687-6

Chemische & physikalische Eigenschaften

Polarare Oberfläche (TPSA)	34,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	8
Schwere Atome	37
Formalladung	0
Komplexität	272
Schmelzpunkt	152-155 °C(lit.)
Lagerbedingungen	Keep in dark place,Inert atmosphere,2-8°C
InChI	InChI=1S/2C17H14O.Pd/c218-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h21-14H/b2*13-11+,14-12+
InChIKey	UKSZBOKPHAQOMP-SVLSSHOZSA-N
SMILES	[Pd].C(=C/C1=CC=CC=C1)\C(/C=C/C1=CC=CC=C1)=O.C(=C/C1=CC=CC=C1)\C(/C=C/C1=CC=CC=C1)=O
CAS Datenbank	52409-22-0(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH228 (50%): Flammable solid [Danger Flammable solids]H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Flam. Sol. 1 (50%)Acute Tox. 4 (75%)Acute Tox. 4 (25%)Skin Irrit. 2 (25%)Eye Irrit. 2 (25%)
Gesundheitliche Auswirkungen	Contact with palladium may cause palladium sensitivity and allergy. Animal studies have shown that palladium may damage the liver and kidney. (L798)
Toxizitätsübersicht	Due to their ability to form strong complexes with both inorganic and organic ligands, palladium ions can disturb cellular equilibria, replace other essential ions, and interact with functional groups of macromolecules, such as proteins or DNA. Palladium complexes binding to DNA and RNA leads to strand breakage. Palladium ions are able to inhibit most major cellular functions, including DNA and RNA synthesis. Palladium compounds have been shown to bind to and inhibit various enzymes, including creatine kinase and prolyl hydroxylase. (L798)
Signs and Symptoms	Skin contact with palladium may cause contact dermatitis, erythema, and oedema. (L798)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	36/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	22-24/25

Anwendungen & Verwendung

Verwenden

Tris(dibenzylideneacetone)dipalladium is used as a source of soluble Pd(0), in particular as a catalyst for various coupling reactions. Examples of reactions using this reagent are the Negishi coupling, Suzuki coupling, Carroll rearrangement, and Trost asymmetric allylic alkylation, as well as Buchwald–Hartwig amination