palladium(2+) ion [3-(diphenylphosphanyl)propyl]diphenylphosphane bis(benzonitrile) bis(tetrafluoroboranuide)

• ChemBase ID: 141069
• Molecular Formular: C41H36B2F8N2P2Pd
• Molecular Mass: 898.7146876
• Monoisotopic Mass: 898.14469498
• SMILES: [B-](F)(F)(F)F.[B-](F)(F)(F)F.c1ccc(cc1)C#N.c1ccc(cc1)C#N.c1ccc(cc1)P(CCCP(c1ccccc1)c1ccccc1)c1ccccc1.[Pd+2]
• Canonical SMILES: C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.[Pd+2]
• InChI: InChI=1S/C27H26P2.2C7H5N.2BF4.Pd/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;2*8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h1-12,14-21H,13,22-23H2;2*1-5H;;;/q;;;2*-1;+2
• InChIKey: VCESXCUPOICDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: palladium(2+) ion [3-(diphenylphosphanyl)propyl]diphenylphosphane bis(benzonitrile) bis(tetrafluoroboranuide)
• IUPAC Traditional name: palladium(2+) ion [3-(diphenylphosphanyl)propyl]diphenylphosphane bis(benzonitrile) ditetrafluoroborate
• Synonyms: [Pd(dppp)(PhCN)2](BF4)2; Palladium(II)[1,3-bis(diphenylphosphino)propane]-bis(benzonitrile)-bis-tetrafluoroborate; [1,3-双(二苯基膦)丙烷]-双(苄腈)-双-四氟硼酸钯(II)

Database IDs

• CAS Number: 175079-12-6
• MDL Number: MFCD10567055
• PubChem SID: 162235304
• PubChem CID: 9962865

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.1541
• LogD (pH = 7.4): 7.1541
• Log P: 7.1541
• Molar Refractivity: 126.3902 cm^3
• Polarizability: 50.2117 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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 3261 8/PG 3

Product Information

• Empirical Formula (Hill Notation): C41H36B2F8N2P2Pd

DETAILS

Sigma Aldrich - 696617

Application
Pd catalyst for Diels-Alder reactions.
Catalyst for:
• Synthesis of a photopatternable pentacene precursor1
• Diels-Alder reactions of dienes with aldehydes2
Packaging
250 mg in glass bottle