(1Z,5Z)-cycloocta-1,5-diene; dichlororuthenium

• ChemBase ID: 156764
• Molecular Formular: C8H12Cl2Ru
• Molecular Mass: 280.15688
• Monoisotopic Mass: 279.93595474
• SMILES: C1CC=CCCC=C1.Cl[Ru]Cl
• Canonical SMILES: C1CC=CCCC=C1.Cl[Ru]Cl
• InChI: InChI=1S/C8H12.2ClH.Ru/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H,3-6H2;2*1H;/q;;;+2/p-2/b2-1-,8-7-
• InChIKey: DMRVBCXRFYZCPR-PHFPKPIQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,5Z)-cycloocta-1,5-diene; dichlororuthenium
• IUPAC Traditional name: 1,5-cyclooctadiene; dichlororuthenium
• Synonyms: (1,5-Cyclooctadiene)ruthenium(II) chloride; Dichloro(1,5-cyclooctadien)ruthenium(II); Ruthenium(II) chloride 1,5-cyclooctadiene complex; (1,5-环辛二烯)氯化钌; 二氯化(1,5-环辛二烯)钌(II); (1,5-环辛二烯)二氯化钌(II)

Database IDs

• CAS Number: 50982-13-3
• MDL Number: MFCD00171304
• PubChem SID: 162250901
• PubChem CID: 11000435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: purum
• Empirical Formula (Hill Notation): C8H12Cl2Ru

DETAILS

Sigma Aldrich - 84035

Other Notes
Ruthenium complex used for the preparation of BINAP-ruthenium dicarboxylate complexes (Takaya/Noyori complexes)1; these complexes allow highly enantioface-selective hydrogenations2,3,4,5