9,9,11,11-tetraphenyl-2-oxa-9λ5,11λ5-diphospha-10-palladatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9,11-bis(ylium) dichloride

• ChemBase ID: 303829
• Molecular Formular: C36H28Cl2OP2Pd
• Molecular Mass: 715.880442
• Monoisotopic Mass: 714.00273014
• SMILES: c1ccc(cc1)[P+]1(c2ccccc2Oc2ccccc2[P+]([Pd]1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: c1ccc(cc1)[P+]1([Pd][P+](c2ccccc2)(c2ccccc2)c2ccccc2Oc2c1cccc2)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C36H28OP2.2ClH.Pd/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;;;/h1-28H;2*1H;/q;;;+2/p-2
• InChIKey: VYOUBMJFTDMKRR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9,11,11-tetraphenyl-2-oxa-9λ^5,11λ^5-diphospha-10-palladatricyclo[10.4.0.0^3,^8]hexadeca-1(16),3,5,7,12,14-hexaene-9,11-bis(ylium) dichloride
• IUPAC Traditional name: 9,9,11,11-tetraphenyl-2-oxa-9λ^5,11λ^5-diphospha-10-palladatricyclo[10.4.0.0^3,^8]hexadeca-1(16),3,5,7,12,14-hexaene-9,11-bis(ylium) dichloride
• Synonyms: Dichloro[bis(diphenylphosphinophenyl)ether]palladium(II); 双(二苯基膦苯基醚)二氯化钯(II)

Database IDs

• CAS Number: 205319-06-8
• MDL Number: MFCD09953446

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.5956
• LogD (pH = 7.4): 9.5956
• Log P: 9.5956
• Molar Refractivity: 163.4286 cm^3
• Polarizability: 68.537346 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: Pd 14.8%