benzyl(chloro)palladium; bis(triphenylphosphane)

• ChemBase ID: 145788
• Molecular Formular: C43H37ClP2Pd
• Molecular Mass: 757.574402
• Monoisotopic Mass: 756.10938812
• SMILES: c1ccc(cc1)C[Pd]Cl.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Pd]Cc1ccccc1
• InChI: InChI=1S/2C18H15P.C7H7.ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;/h2*1-15H;2-6H,1H2;1H;/q;;;;+1/p-1
• InChIKey: PVJAZFSARQVMGK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(chloro)palladium; bis(triphenylphosphane)
• IUPAC Traditional name: benzyl(chloro)palladium; bis(triphenylphosphine)
• Synonyms: Benzylbis(triphenylphosphine)palladium(II) chloride; trans-Benzyl(chloro)bis(triphenylphosphine)palladium(II); 苄基双(三苯基膦)氯化钯(II); 反式-苄基双(三苯基膦)氯化钯(II)

Database IDs

• CAS Number: 22784-59-4
• MDL Number: MFCD00010395
• PubChem SID: 24856778; 162239990
• PubChem CID: 11007180

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166-170 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [(C6H5)3P]2Pd(CH2C6H5)Cl

DETAILS

Sigma Aldrich - 277665

Application
Catalyst for the cross coupling1 of alkyl-, vinyl-, alkynyl-, and allylstannane groups with acyl chlorides, allyl halides, vinyl triflates, and iodides.
Packaging
100, 500 mg in glass bottle
2.5 g in glass bottle