bis(bromopalladium); bis(tri-tert-butylphosphane)

• ChemBase ID: 135622
• Molecular Formular: C24H54Br2P2Pd2
• Molecular Mass: 777.281082
• Monoisotopic Mass: 774.01372099
• SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.Br[Pd].Br[Pd]
• Canonical SMILES: CC(P(C(C)(C)C)C(C)(C)C)(C)C.CC(P(C(C)(C)C)C(C)(C)C)(C)C.[Pd]Br.[Pd]Br
• InChI: InChI=1S/2C12H27P.2BrH.2Pd/c2*1-10(2,3)13(11(4,5)6)12(7,8)9;;;;/h2*1-9H3;2*1H;;/q;;;;2*+1/p-2
• InChIKey: TTXZLVYSSFAHEL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(bromopalladium); bis(tri-tert-butylphosphane)
• IUPAC Traditional name: bis(bromopalladium); bis(tri-tert-butylphosphane)
• Synonyms: Dibromobis(tri-tert-butylphosphino)dipalladium(I); Pd-113; [Pd(μ-Br)t-Bu3P]2; Dibromobis(tri-tert-butylphosphine)dipalladium; Palladium(I) tri-tert-butylphosphine bromide, dimer; Bromo(tri-tert-butylphosphine)palladium(I) dimer; 三叔丁基溴化膦钯(I); 二溴双(三叔丁基膦)化钯; 三特丁基膦溴化钯

Database IDs

• CAS Number: 185812-86-6
• MDL Number: MFCD04114019
• PubChem SID: 24885391

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3845654
• LogD (pH = 7.4): 2.3847759
• Log P: 2.5937
• Molar Refractivity: 68.517 cm^3
• Polarizability: 25.590317 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3393
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 14-17-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H261-H314
• GHS Precautionary statements: P222-P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3393 4.2/PG 1
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: -20°C

Product Information

• Linear Formula: [Pd(C4H9)3PBr]2

DETAILS

Sigma Aldrich - 677728

Application
Catalyst for C-C, C-N, and N-S bond formation.

• Catalyst for γ-arylation of α,β-unsaturated esters from silyl ketene acetals1 (eq. 1)
• Catalyst for carbon -sulfur bond formation2 (eq. 2)
• Catalyst for diastereoselective arylation of 4-substituted cyclohexyl esters3 (eq. 3)
• Catalyst for Suzuki coupling of hindered aryl bromides4 (eq. 4)
• Catalyst for Buchwald-Hartwig amination reaction of aryl halides4 (eq. 5)
• Catalyst for Negishi coupling reaction5 (eq. 6)
Packaging
1 g in glass bottle