dichloro(3-methylbut-2-en-1-ylidene)ruthenium; bis(tricyclohexylphosphane)

• ChemBase ID: 153041
• Molecular Formular: C41H74Cl2P2Ru
• Molecular Mass: 800.949782
• Monoisotopic Mass: 800.36862999
• SMILES: CC(=CC=[Ru](Cl)Cl)C.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.CC(=CC=[Ru](Cl)Cl)C
• InChI: InChI=1S/2C18H33P.C5H8.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5(2)3;;;/h2*16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
• InChIKey: INCDKKABOVOFIV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(3-methylbut-2-en-1-ylidene)ruthenium; bis(tricyclohexylphosphane)
• IUPAC Traditional name: dichloro(3-methylbut-2-en-1-ylidene)ruthenium; bis(tricyclohexylphosphine)
• Synonyms: Bis(tricyclohexylphosphine)isopentenylidene ruthenium dichloride; Grubbs Catalyst 801; Dichloro(3-methyl-2-butenylidene)bis(tricyclohexylphosphine)ruthenium(II); 二氯化(3-甲基-2-丁烯亚基)二(三环己基膦)钌

Database IDs

• CAS Number: 194659-03-5
• MDL Number: MFCD04039970
• PubChem SID: 24880943; 162247181
• PubChem CID: 10952879

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: 160-165 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C41H74Cl2P2Ru

DETAILS

Sigma Aldrich - 578681

Other Notes
NO BULK ORDERS
Packaging
1, 5 g in glass bottle
Legal Information
US Patent No. 5,969,170 (and associated foreign equivalents of the foregoing) 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 CatalystsCatalyst for:
• Olefin metathesis (Schiff base catalyst)1
• polymerization reactions2
• Cross metathesis reactions3
• Ring-closing metathesis4
• Dehydration reactions5
• Solventless ring-opening metathesis polymerization of norbornene derivatives to form polymeric thin films6
• Used for preparation of second generation Grubbs catalysts7
Kinetic application profile similar to that of Grubbs 1st Generation Catalyst.