trichloro(oxo)rhenium; bis(triphenylphosphane)

• ChemBase ID: 148902
• Molecular Formular: C36H30Cl3OP2Re
• Molecular Mass: 833.136322
• Monoisotopic Mass: 832.03949988
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.O=[Re](Cl)(Cl)Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Re](=O)(Cl)Cl
• InChI: InChI=1S/2C18H15P.3ClH.O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;;/q;;;;;;+3/p-3
• InChIKey: VJYQERSQTMFWJE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(oxo)rhenium; bis(triphenylphosphane)
• IUPAC Traditional name: trichloro(oxo)rhenium; bis(triphenylphosphine)
• Synonyms: Bis(triphenylphosphine)rhenium oxytrichloride; Bis(triphenylphosphine)trichlororhenium oxide; Trichlorooxobis(triphenylphosphine)rhenium(V); 三氯羰基二(三苯基膦)铼(V)

Database IDs

• CAS Number: 17442-18-1
• MDL Number: MFCD00075554
• PubChem SID: 24863062

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205 °C (dec.)(lit.)

Safety Information

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

Product Information

• Linear Formula: [(C6H5)3P]2ReOCl3

DETAILS

Sigma Aldrich - 370193

Packaging
1 g in glass bottle