dichloropalladium; bis(tris[3-(heptadecafluorooctyl)phenyl]phosphane)

• ChemBase ID: 134425
• Molecular Formular: C84H24Cl2F102P2Pd
• Molecular Mass: 3210.2000084
• Monoisotopic Mass: 3207.81364383
• SMILES: c1cc(cc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.c1cc(cc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.Cl[Pd]Cl
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(c1cccc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F.FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(c1cccc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F.Cl[Pd]Cl
• InChI: InChI=1S/2C42H12F51P.2ClH.Pd/c2*43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93;;;/h2*1-12H;2*1H;/q;;;;+2/p-2
• InChIKey: SEPYXRLJYOLXIJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloropalladium; bis(tris[3-(heptadecafluorooctyl)phenyl]phosphane)
• IUPAC Traditional name: palladium chloride; bis(tris[3-(heptadecafluorooctyl)phenyl]phosphane)
• Synonyms: Bis[tris(3-(perfluorooctyl)phenyl)phosphine]palladium(II) dichloride; Bis[tris(3-(heptadecafluorooctyl)phenyl)phosphine]palladium(II) dichloride; 二[三(3-(全氟辛基)苯基)膦]二氯化钯(II); 二[三(3-(十七氟辛基)苯基)膦]二氯化钯(II)

Database IDs

• CAS Number: 326475-45-0
• MDL Number: MFCD03791111
• PubChem SID: 24889106; 162228701
• PubChem CID: 11297927

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 25.2795
• LogD (pH = 7.4): 25.2795
• Log P: 25.2795
• Molar Refractivity: 197.572 cm^3
• Polarizability: 74.222305 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 54
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (31P-NMR)
• Empirical Formula (Hill Notation): C84H24Cl2F102P2Pd

DETAILS

Sigma Aldrich - 88508

Application
Catalyst for Stille and Suzuki couplings in Fluorous Biphase Systems (FBS)
Other Notes
Perfluoro-tagged Pd complexes as catalysts for Stille couplings in a fluorous biphase system,1,2 palladium-catalyzed Suzuki couplings.3