bis(1-methyl-4-(propan-2-yl)benzene); diiodocyclodirutheniodane-1,3-bis(ylium)-2,4-diuide

• ChemBase ID: 135558
• Molecular Formular: C20H28I4Ru2
• Molecular Mass: 978.1942
• Monoisotopic Mass: 979.6456909
• SMILES: Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)C(C)C.[Ru-]1([I+][Ru-]([I+]1)I)I
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)C(C)C.I[Ru-]1[I+][Ru-]([I+]1)I
• InChI: InChI=1S/2C10H14.2HI.2I.2Ru/c2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h2*4-8H,1-3H3;2*1H;;;;/q;;;;2*+1;;/p-2
• InChIKey: TUXCVBXSEXREST-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-methyl-4-(propan-2-yl)benzene); diiodocyclodirutheniodane-1,3-bis(ylium)-2,4-diuide
• IUPAC Traditional name: bis(cymene); diiodocyclodirutheniodane-1,3-bis(ylium)-2,4-diuide
• Synonyms: Di-μ-iodo(p-cymene)iodoruthenium(II); Diiodo(p-cymene)ruthenium(II) dimer; 二-μ-碘(对伞花烃)碘化钌(II); 二碘(对伞花烃)钌(II)二聚体

Database IDs

• CAS Number: 90614-07-6
• MDL Number: MFCD08064027
• PubChem SID: 162229832; 24884843
• PubChem CID: 71309313

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7316763
• LogD (pH = 7.4): 3.7316763
• Log P: 3.7316763
• Molar Refractivity: 45.29 cm^3
• Polarizability: 17.61825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 234-236 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C20H28I4Ru2

DETAILS

Sigma Aldrich - 676241

Legal Information
A product of Umicore
Application
Catalyst in:
• Ruthenium-catalyzed hydrogenation1
• Preparation of Walphos-type ferrocenyl-aryl diphosphine ligands2
• Ruthenium-catalyzed synthesis reactions3
• Enantioselective hydrogenation of ketones and olefins4

Sigma Aldrich - 683205

Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
A product of Umicore
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis
Catalyst in:
• Ruthenium-catalyzed hydrogenation
• Preparation of Walphos-type ferrocenyl-aryl diphosphine ligands
• Ruthenium-catalyzed synthesis reactions
• Enantioselective hydrogenation of ketones and olefins