bis(2-methylprop-2-en-1-yl)ruthenium; cycloocta-1,5-diene

• ChemBase ID: 141228
• Molecular Formular: C16H26Ru
• Molecular Mass: 319.44764
• Monoisotopic Mass: 320.10779983
• SMILES: CC(=C)C[Ru]CC(=C)C.C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.CC(=C)C[Ru]CC(=C)C
• InChI: InChI=1S/C8H12.2C4H7.Ru/c1-2-4-6-8-7-5-3-1;2*1-4(2)3;/h1-2,7-8H,3-6H2;2*1-2H2,3H3
• InChIKey: GRYFGFSAXGLJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-methylprop-2-en-1-yl)ruthenium; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; bis(2-methylprop-2-en-1-yl)ruthenium
• Synonyms: (1,5-Cyclooctadiene)bis(2-methylallyl)ruthenium; Bis(2-methallyl)(1,5-cyclooctadiene)ruthenium; Ru(Me-allyl)2(COD); Ruthenium(II) bis(2-methylallyl) 1,5-cyclooctadiene complex; Bis(2-methylallyl)(1,5-cyclooctadiene)ruthenium(II); 双-(2-甲基烯丙基)环辛-1,5-二烯钌; 双(2-甲基烯丙基)(1,5-环辛二烯)钌(II)

Database IDs

• CAS Number: 12289-94-0
• MDL Number: MFCD00216965
• PubChem SID: 162235463
• PubChem CID: 11809349

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.059
• LogD (pH = 7.4): 2.059
• Log P: 2.059
• Molar Refractivity: 38.086 cm^3
• Polarizability: 19.216354 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.7-82.4 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3395
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 3
• Risk Statements: 15
• Safety Statements: 43
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H261
• GHS Precautionary statements: P231 + P232-P422
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3395 4.3/PG 3
• Storage Temperature: -20°C

Product Information

• Linear Formula: Ru(methylallyl)2(COD)

DETAILS

Sigma Aldrich - 683353

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