acetonitrile; trichlororhenium; bis(triphenylphosphane)

• ChemBase ID: 147796
• Molecular Formular: C38H33Cl3NP2Re
• Molecular Mass: 858.188842
• Monoisotopic Mass: 857.07113436
• SMILES: CC#N.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Re](Cl)Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Re](Cl)Cl.CC#N
• InChI: InChI=1S/2C18H15P.C2H3N.3ClH.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3;;;;/h2*1-15H;1H3;3*1H;/q;;;;;;+3/p-3
• InChIKey: SEHZOVVCPGBXNW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: acetonitrile; trichlororhenium; bis(triphenylphosphane)
• IUPAC Traditional name: acetonitrile; rhenium trichloride; bis(triphenylphosphine)
• Synonyms: (Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III); (乙酰腈)三氯化二(三苯基膦)铼(III)

Database IDs

• CAS Number: 34387-57-0
• MDL Number: MFCD01863511
• PubChem SID: 162241979; 24871368
• PubChem CID: 15844585

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: 210 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: [(C6H5)3P]2Re(CH3CN)Cl3

DETAILS

Sigma Aldrich - 477400

Packaging
1 g in glass bottle
Application
Catalyst for addition of tetrahalomethanes to alkenes and 1-omega-dienes1Reactant for synthesis of:
• Re(III) complexes containing 2-benzoylpyridine2
• Rhenium(IV) and (V) complexes3
• Rhenium triphosphorus macrocycle complexes and reactions with alkenes4Reactant for rhenium chemistry of azooximes5