dibromonickel; bis(triphenylphosphane)

• ChemBase ID: 148664
• Molecular Formular: C36H30Br2NiP2
• Molecular Mass: 743.072322
• Monoisotopic Mass: 739.95429112
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Ni](Br)Br
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Br[Ni]Br
• InChI: InChI=1S/2C18H15P.2BrH.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*1-15H;2*1H;/q;;;;+2/p-2
• InChIKey: QEKXARSPUFVXIX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromonickel; bis(triphenylphosphane)
• IUPAC Traditional name: dibromonickel; bis(triphenylphosphine)
• Synonyms: NiBr2(PPh3)2; bis(triphenylphosphine)nickel(II) bromide; Dibromobis(triphenylphosphine)nickel(II); 双(三苯基膦)二溴化镍

Database IDs

• CAS Number: 14126-37-5
• MDL Number: MFCD00015865
• PubChem SID: 24859994; 162242839
• PubChem CID: 11050914

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-223 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: [(C6H5)3P]2NiBr2

DETAILS

Sigma Aldrich - 331708

Application
Catalysts for the cross-coupling reactions, C-X bond reduction, homocoupling of Csp2 halides, displacement of aryl halides, and oligomerization of dienes
Packaging
10, 50 g in glass bottle