dichloronickel; bis(tricyclohexylphosphane)

• ChemBase ID: 142923
• Molecular Formular: C36H66Cl2NiP2
• Molecular Mass: 690.456162
• Monoisotopic Mass: 688.33702363
• SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cl[Ni]Cl
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cl[Ni]Cl
• InChI: InChI=1S/2C18H33P.2ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*16-18H,1-15H2;2*1H;/q;;;;+2/p-2
• InChIKey: YOCBOYPGZVFUCQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloronickel; bis(tricyclohexylphosphane)
• IUPAC Traditional name: nickel chloride; bis(tricyclohexylphosphine)
• Synonyms: Bis(tricyclohexylphosphine)nickel(II) dichloride; 双(三环己基膦)二氯化镍(II)

Database IDs

• CAS Number: 19999-87-2
• MDL Number: MFCD11973802
• PubChem SID: 162237149
• PubChem CID: 11039739

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 284 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40-43
• Safety Statements: 53-36/37-45-60
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H66Cl2NiP2

DETAILS

Sigma Aldrich - 708526

Packaging
1 g in glass bottle
Application
Catalyst for:
• Dehydrobrominative polycondensation1
• Arylation reactions2
• Cross-coupling3
• Suzuki-miyaura cross-coupling reactions4
• Kumada coupling of diaryl sulfates with Grignard reagents5
• Olefin dimerization6