dichlororuthenium; ethenylbenzene; bis(tricyclohexylphosphane)

• ChemBase ID: 139401
• Molecular Formular: C44H74Cl2P2Ru
• Molecular Mass: 836.981882
• Monoisotopic Mass: 836.36862999
• SMILES: C=Cc1ccccc1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cl[Ru]Cl
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C=Cc1ccccc1.Cl[Ru]Cl
• InChI: InChI=1S/2C18H33P.C8H8.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;;;/h2*16-18H,1-15H2;2-7H,1H2;2*1H;/q;;;;;+2/p-2
• InChIKey: IEEOQDKBWLBRKR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichlororuthenium; ethenylbenzene; bis(tricyclohexylphosphane)
• IUPAC Traditional name: dichlororuthenium; styrene; bis(tricyclohexylphosphine)
• Synonyms: Benzylidene-bis(tricyclohexylphosphine)dichlororuthenium; Bis(tricyclohexylphosphine)benzylidine ruthenium(IV) dichloride; Grubbs Catalyst, 1st Generation; 二(三环己基膦)亚苄基二氯化钌; 苯基亚甲基双(三环己基膦)二氯化钌; Grubbs 1 代催化剂

Database IDs

• CAS Number: 172222-30-9
• MDL Number: MFCD01090946
• PubChem SID: 24881009; 162233649
• PubChem CID: 71310248

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.93183
• LogD (pH = 7.4): 4.931908
• Log P: 5.1701
• Molar Refractivity: 89.9952 cm^3
• Polarizability: 34.44912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-36/37/38; 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (C); 97%
• Grade: catalyst grade (for olefin metathesis); purum
• Empirical Formula (Hill Notation): C43H72Cl2P2Ru

DETAILS

Sigma Aldrich - 579726

Other Notes
NO BULK ORDERS
Packaging
1, 5 g in glass bottle
Legal Information
US Patent No. 6,111,121 and foreign equivalents apply. Sale of this product conveys to the buyer a limited-use research license. For full details of this license please see sigma-aldrich.com/materialicense. For questions, please contact us at aldrich@sial.com or Materia at info@materia-inc.com.
Application
Metathesis: Ruthenium-Based Metathesis CatalystsHydrosilylation Catalysts
Grubbs 1st Generation Catalyst
• First metathesis catalyst to be widely used in organic synthesis.
• Useful in Ring-Opening Metathesis Polymerization (ROMP) of strained cyclic olefins, in Olefin cross metathesis (CM) and Ring closing metathesis (RCM) of terminal olefins under a variety of reactions conditions, and ethenolysis of internal olefins.

Sigma Aldrich - 09587

Other Notes
Highly efficient catalyst for various types of metathesis reactions1,2,3
Application
Metathesis: Ruthenium-Based Metathesis CatalystsHydrosilylation Catalysts