CAS 52409-22-0 (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one; palladium (HCID 6505921)

基本情報

CAS: 52409-22-0
標準SMILES: O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd]
InChIKey: UKSZBOKPHAQOMP-SVLSSHOZSA-N
分子式: C34H28O2Pd
平均分子量: 575 g/mol
単同位体質量: 574.11241

名称と識別子

優先名称: (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one; palladium
IUPAC: bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium
現地名: トリス(ジベンジリデンアセトン)パラジウム(0)
英語名: Tris(dibenzylideneacetone)dipalladium
分子式: C51H42O3Pd2
分子量: 915.71738

名称と別名

52409-22-0(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one; PalladiumRefChem:392699620-687-632005-36-0Bis(dibenzylideneacetone)palladium(0)PD(DBA)2MFCD00051942(1E,4E)-Bis(dibenzylideneacetone)palladiumC34H28O2Pd190385-99-0Bis(dibenzylideneacetone)palladium (Technical Grade)

名称をさらに表示

トリス(ジベンジリデンアセトン)パラジウム(0)トリス(ジベンジリデンアセトン)二パラジウム(0)Pd(dba)3PALLADIUM(0) BIS(DIBENZYLIDENEACETONE)Bis(dibenzylideneacetone)dipalladiumTris(dibenzylideneacetone)diplalladium(I)tris(dibenzylideneacetone)dipalladium(o)(pd2(dba)3)Tris(dibenzylideneacetoneTris(dibenzylideneacetone)dipalladiumBIS(DIBENZYLIDENEACETONE) PALLADIUM(0)Tris(dibenzilideneacetone)dipalladium(0)

60748-47-2TRIS(DIBENZYLIDENEACETONE)DIPALLADIUM(O)SCHEMBL2438441bis(dibenzylideneactone)palladiumbis (dibenzylideneacetone)palladiumbis(dibenzylidene acetone)palladiumbis(dibenzylidene-acetone)palladiumbis(dibenzylideneacetone)-palladium

物性

構造計算による物性

極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 8
重原子数: 37
形式電荷: 0
複雑度: 272

物理化学的性質

融点: 152 · 152-155 °C(lit.)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
InChI: InChI=1S/2C17H14O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14H;/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 データベース: 52409 · 52409-22-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H228 (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.

危険有害性情報

Hazard Classes and CategoriesFlam. Sol. 1 (50%)；Acute Tox. 4 (75%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (25%)；Eye Irrit. 2 (25%)；Acute Tox. 4 (75%)

毒性情報

Health EffectsContact with palladium may cause palladium sensitivity and allergy. Animal studies have shown that palladium may damage the liver and kidney. (L798)

Toxicity Summary · 1 件

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)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Palladium may be absorbed through oral, dermal, and inhalation exposure. Once in the body it distributes to the kidney, liver, spleen, lymph nodes, adrenal gland, lung and bone. Palladium's ability to form complexes allows it the bind to amino acids, proteins, DNA, and other macromolecules. Palladium and its metabolites are excreted in the urine and faeces. (A21)

応用分野 · 2 件

用途有機合成用試薬。

使用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