({3-[(diphenylphosphanyl)methyl]phenyl}methyl)diphenylphosphane

• ChemBase ID: 143211
• Molecular Formular: C32H28P2
• Molecular Mass: 474.512242
• Monoisotopic Mass: 474.16662416
• SMILES: c1ccc(cc1)P(Cc1cccc(c1)CP(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1cc(CP(c2ccccc2)c2ccccc2)cc(c1)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H28P2/c1-5-16-29(17-6-1)33(30-18-7-2-8-19-30)25-27-14-13-15-28(24-27)26-34(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-24H,25-26H2
• InChIKey: QLSOZHFOFHARBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(diphenylphosphanyl)methyl]phenyl}methyl)diphenylphosphane
• IUPAC Traditional name: ({3-[(diphenylphosphanyl)methyl]phenyl}methyl)diphenylphosphane
• Synonyms: α,α′-Bis(diphenylphosphino)-m-xylene; [1,3-Phenylenebis(methylene)]bis[diphenyl]phosphine; 1,3-Bis(diphenylphosphinomethyl)benzene; 1,3-双(二苯基膦甲基)苯

Database IDs

• CAS Number: 89756-88-7
• MDL Number: MFCD16621402
• PubChem SID: 162237432
• PubChem CID: 10854945

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.7864
• LogD (pH = 7.4): 8.7864
• Log P: 8.7864
• Molar Refractivity: 146.661 cm^3
• Polarizability: 58.003056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-55 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Empirical Formula (Hill Notation): C32H28P2

DETAILS

Sigma Aldrich - 708518

Packaging
1 g in glass bottle
Application
Reactant for:
• Cyclometalation of pincer ligands1
• Insertion of carbon dioxide into (PCP)PDII-Me Bonds2
• Synthesis of iridium complexes containing bidentate phosphine ligands3
• Transcyclometalation processes4
• Synthesis of vinylidene and carbyne complexes5