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60260-17-5 molecular structure
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[(diphenylphosphanyl)methyl]diphenylphosphane; trichloro(oxo)rhenium

ChemBase ID: 140055
Molecular Formular: C25H22Cl3OP2Re
Molecular Mass: 692.955102
Monoisotopic Mass: 691.97689962
SMILES and InChIs

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

Cite this record

CBID:140055 http://www.chembase.cn/molecule-140055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
60260-17-5
MDL Number
MFCD08276863
PubChem SID
24884715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 665134 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
665134 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.2909  LogD (pH = 7.4) 7.2909 
Log P 7.2909  Molar Refractivity 116.6195 cm3
Polarizability 46.516495 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C25H22Cl3OP2Re expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665134 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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