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

• ChemBase ID: 143197
• Molecular Formular: C35H62Cl2P2Ru
• Molecular Mass: 716.790302
• Monoisotopic Mass: 716.2747296
• SMILES: CC(=CC=[Ru](Cl)Cl)C.C1CCC(C1)P(C1CCCC1)C1CCCC1.C1CCC(C1)P(C1CCCC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)P(C1CCCC1)C1CCCC1.C1CCC(C1)P(C1CCCC1)C1CCCC1.CC(=CC=[Ru](Cl)Cl)C
• InChI: InChI=1S/2C15H27P.C5H8.2ClH.Ru/c2*1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;1-4-5(2)3;;;/h2*13-15H,1-12H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
• InChIKey: UCDVULRIJNJVEV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(3-methylbut-2-en-1-ylidene)ruthenium; bis(tricyclopentylphosphane)
• IUPAC Traditional name: dichloro(3-methylbut-2-en-1-ylidene)ruthenium; bis(tricyclopentylphosphane)
• Synonyms: Dichloro(3-methyl-2-butenylidene)bis(tricyclopentylphosphine)ruthenium(II); 二氯(3-甲基-2-亚丁烯基)双(三环戊基膦)钌(II)

Database IDs

• CAS Number: 220883-08-9
• MDL Number: MFCD04039971
• PubChem SID: 24880945; 162237418
• PubChem CID: 11479611

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.598127
• LogD (pH = 7.4): 3.59843
• Log P: 3.9812
• Molar Refractivity: 76.1922 cm^3
• Polarizability: 28.911167 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 94-96 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 11
• 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): C35H62Cl2P2Ru

DETAILS

Sigma Aldrich - 578703

Other Notes
NO BULK ORDERS
Packaging
1, 5 g in glass bottle
Legal Information
US Patent No. 5,969,170 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 Catalysts
• Reactant for synthesis of ruthenium olefin metathesis catalysts1
• Catalyst for ring-opening metathesis polymerization2
Kinetic application profile similar to that of Grubbs 1st Generation Catalyst.