dichloropalladium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

• ChemBase ID: 144553
• Molecular Formular: C44H32Cl2P2Pd
• Molecular Mass: 799.998402
• Monoisotopic Mass: 798.03911564
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.Cl[Pd]Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.Cl[Pd]Cl
• InChI: InChI=1S/C44H32P2.2ClH.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;;;/h1-32H;2*1H;/q;;;+2/p-2
• InChIKey: VDHAUMFISVWIRX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloropalladium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
• IUPAC Traditional name: binap; palladium chloride
• Synonyms: Dichloro[(S)-(-)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl]palladium(II); [(R)-(+)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]palladium(II) chloride; [(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘]氯化钯(II)

Database IDs

• CAS Number: 127593-28-6; 115826-95-4
• MDL Number: MFCD00075254
• PubChem SID: 162238765; 24861055
• PubChem CID: 10919878

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Optical Rotation: [α]24/D +682°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1; 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

• Purity: 97%
• Linear Formula: [-C10H6P(C6H5)2]2PdCl2
• Empirical Formula (Hill Notation): C44H32Cl2P2Pd

DETAILS

Sigma Aldrich - 342335

Packaging
100 mg in glass bottle

Sigma Aldrich - 753327

Packaging
1 g in glass bottle
250 mg in glass bottle