DICHLORO[1,3-BIS(DIPHENYLPHOSPHINO)PROPANE]PALLADIUM(II) CAS#: 59831-02-6; ChemWhat Code: 33302

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameDICHLORO[1,3-BIS(DIPHENYLPHOSPHINO)PROPANE]PALLADIUM(II)
IUPAC Namedichloropalladium;3-diphenylphosphanylpropyl(diphenyl)phosphane
Molecular StructureStructure of Bis(tricyclohexylphosphine)palladium(0) CAS 59831-02-6
CAS Registry Number 59831-02-6
EINECS NumberNo data available
MDL NumberMFCD03844773
Beilstein Registry NumberNo data available
Synonyms
bis(diphenylphosphino)propanepalladium(II) dichloride, (1,3-bis(diphenylphosphino)propane)palladium(II) dichloride, [1,3-bis(diphenylphosphino)propane]palladium(II)dichloride, (1,3-bis(diphenylphosphino)propane)palladium(II) chloride, [1,3-bis(diphenylphosphino)propane]palladium(II) chloride, dichloro(1,3-bis(diphenylphosphanyl)propane)palladium(II), dichloro(1,3-bis(diphenylphosphino)propane)palaldium(II)
Molecular FormulaC27H26Cl2P2Pd
Molecular Weight589.769
InChIInChI=1S/C27H26P2.2ClH.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;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2/p-2
InChI KeyLDFBXJODFADZBN-UHFFFAOYSA-L
Canonical SMILESc1ccc(cc1)P(CCCP(c2ccccc2)c3ccccc3)c4ccccc4.Cl[Pd]Cl
Patent Information
Patent IDTitlePublication Date
US2004/2612Process for producing fluorine-containing, polymerizable styrene monomer and intermediates used in same2004

Physical Data

AppearanceOff-white crystalline powder
SolubilitySoluble in dichloromethane.
SensitivityAir Sensitive
Melting Point, °C
277
Density, g·cm-3Measurement Temperature, °CType (Density)
1.609-73.16crystallographic

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d120300
Chemical shifts31Pchloroform-d120121
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
31Pnot given
31Pdimethyl sulfoxide
31Ptetrahydrofuran25
31PCDCl3
Spectrum, Linewidth of NMR absorption31Psolid
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
Bands, Spectrumpotassium bromide
Bandsnujol290 cm**-1 – 306 cm**-1 
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Band assignment, Spectrumdimethyl sulfoxide231, 31362795, 79096
Spectrumdimethyl sulfoxide269, 32746900, 11400
Spectrumacetonitrile326

Route of Synthesis (ROS)

Route of Synthesis (ROS) of DICHLORO[1,3-BIS(DIPHENYLPHOSPHINO)PROPANE]PALLADIUM(II) CAS 59831-02-6
Route of Synthesis (ROS) of DICHLORO[1,3-BIS(DIPHENYLPHOSPHINO)PROPANE]PALLADIUM(II) CAS 59831-02-6
ConditionsYield
With hydrogenchloride In ethanol; dichloromethane for 3h; Reflux;

Experimental Procedure
Synthesis of [Pd(k2-dppp)Cl2] (3)
The solution of dppp (1.2373g, 3mmol)in 15ml CH2Cl2 was added to a solution of PdCl2(0.5320g, 3mmol) that dissolved in 2 cm3 ethanoland 2cm3 concentrate HCl. The mixture was reuxfor 3 hrs. And then the solvent was evaporate at roomtemperature to give pale yellow precipitate. A smallportion of this complex was dissolve in CH2Cl2 and setto slow evaporation at room temperature after a oneweek, the yellow colored needle crystals were formedsuitable for single-crystal diffraction analysis15. TheMelting point is 277°C, yield is 1.664gm (94%),formula: [Pd(k2-dppp)Cl2] and M.wt.is 589.72gm/mole.as shown in Figure 1.		94%
In dimethyl sulfoxide prepn. according to: A. Westland, J. Chem. Soc., (1965) 3060; ligand is mixed with PdCl2 in DMSO and heated at 100°C until a clear soln. is obtained; cooling down, filtration, washing with pentane;>90
In not given
In N,N-dimethyl-formamide at 20℃;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (86.67%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (86.67%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (86.67%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (95.56%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight589.777
HBA0
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
Often used as a catalyst.

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