[(diphenylphosphanyl)methyl]diphenylphosphane; trichloro(oxo)rhenium

• ChemBase ID: 140055
• Molecular Formular: C25H22Cl3OP2Re
• Molecular Mass: 692.955102
• Monoisotopic Mass: 691.97689962
• SMILES: c1ccc(cc1)P(CP(c1ccccc1)c1ccccc1)c1ccccc1.O=[Re](Cl)(Cl)Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)CP(c1ccccc1)c1ccccc1.Cl[Re](=O)(Cl)Cl
• InChI: InChI=1S/C25H22P2.3ClH.O.Re/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;;;;;/h1-20H,21H2;3*1H;;/q;;;;;+3/p-3
• InChIKey: SAVOOVLDSRTAGJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diphenylphosphanyl)methyl]diphenylphosphane; trichloro(oxo)rhenium
• IUPAC Traditional name: [(diphenylphosphanyl)methyl]diphenylphosphane; trichloro(oxo)rhenium
• Synonyms: Trichloro[methylenebis[diphenylphosphine]-P,P′]oxorhenium; Oxotrichloro[bis(diphenylphosphino)methane]rhenium(V); 氧化三氯[双(二苯基膦)甲烷]铼(V)

Database IDs

• CAS Number: 60260-17-5
• MDL Number: MFCD08276863
• PubChem SID: 24884715

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2909
• LogD (pH = 7.4): 7.2909
• Log P: 7.2909
• Molar Refractivity: 116.6195 cm^3
• Polarizability: 46.516495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C25H22Cl3OP2Re

DETAILS

Sigma Aldrich - 665134

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Epoxidation of olefins using hydrogen peroxide activated bicarbonate as an oxidant1
• Efficient reduction of aromatic sulfoxides2
• Regioselective coupling of propargyl alcohols with sulfonamides and carbamates3
• Cycloisomerization reactions4