Benzylidenebis(tricyclohexylphosphine)dichlororuthenium

HCID 11967259

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基本情報

CAS: 172222-30-9
標準SMILES: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.[Cl][Ru]([Cl])=[CH]c1ccccc1
InChIKey: PNPBGYBHLCEVMK-UHFFFAOYSA-L
分子式: C43H72Cl2P2Ru
平均分子量: 823 g/mol
単同位体質量: 822.352972

名称と識別子

優先名称: Benzylidenebis(tricyclohexylphosphine)dichlororuthenium
IUPAC: benzylidene(dichloro)ruthenium;bis(tricyclohexylphosphane)
英語名: Benzylidene-bis(tricyclohexylphosphine)dichlororuthenium
分子式: C43H73Cl2P2Ru
分子量: 823.96

名称と別名

Benzylidenebis(tricyclohexylphosphine)dichlororutheniumgrubbs'catalystSCHEMBL539282Dichloro(benzylidene)bis(tricyclohexylphosphine)ruthenium(II)AKOS015918248AC-5531GS-6490Benzylidenebis(tricyclohexylphosphine)-dichlororutheniumGrubbsGRUBBS CATALYSTGrubbs 1stGrubbs I

名称をさらに表示

Grubbs 1st CatalystBis(tricyclohexylphosphine)benzylidine ruthenium (IV) dichlorideGrubbs Gen.1GRUBB'S CATALYSTGRUBBS CATALYST, 1ST GENERATIONbis(tricyclohexylphosphine)benzylidine ruthenium dichloride

データベース識別子

CAS: 172222-30-9
PubChem CID: 11967259
DTXSID: DTXSID501349248

物性

構造計算による物性

極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 7
重原子数: 48
形式電荷: 0
複雑度: 325

物理化学的性質

融点: 153 °C · 153 °C (dec.)(lit.)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Dichloromethane (Sparingly)
外見: solid
色: Purple
Merck: 13 · 13,4565
InChI: InChI=1S/2C18H33P.C7H5.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h2*16-18H,1-15H2;2-6H;2*1H;/q;;-2;;;+2
InChIKey: PNPBGYBHLCEVMK-UHFFFAOYSA-L
SMILES: [Ru+4]([Cl-])([Cl-])(=[C-2]C1C=CC=CC=1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
CAS データベース: 172222 · 172222-30-9

化学的性質

化学的特性bright purple powder

安全と法規制

安全データ

F: 10-23
wgk: 3
ridadr: 1325
hs_code: 28439000
risk_code: 36/37/38-11
hazard_code: Xi,F
safety_code: 26-36
hazard_class: 4.1
packing_group: Ⅱ
Hazard Classifications: Flam. Sol. 2
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

応用分野

使用suzuki reaction

調製方法 · 1 件

純化方法Wash it repeatedly with Me2CO and MeOH and dry it in a vacuum. Alternatively dissolve it in CH2Cl2, concentrate it to half its volume, filter, add MeOH to precipitate it as purple microcrystals. Filter these off, wash several times with Me2CO and MeOH and dry them in a vacuum for several hours. [Scwab et al. J Am Chem Soc 118 100 1996, Miller et al. J Am Chem Soc 118 9606 1996, Furstner & Langermann J Am Chem Soc 119 9130 1997.] § A polymer supported version is available [Schwab et al. Angew Chem (Intl Edn) 34 2039 1995.].