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34387-57-0 molecular structure
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acetonitrile; trichlororhenium; bis(triphenylphosphane)

ChemBase ID: 147796
Molecular Formular: C38H33Cl3NP2Re
Molecular Mass: 858.188842
Monoisotopic Mass: 857.07113436
SMILES and InChIs

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

Cite this record

CBID:147796 http://www.chembase.cn/molecule-147796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
34387-57-0
MDL Number
MFCD01863511
PubChem SID
24871368
162241979
PubChem CID
15844585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
477400 external link Add to cart Please log in.
Data Source Data ID
PubChem 15844585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1066  LogD (pH = 7.4) 5.1066 
Log P 5.1066  Molar Refractivity 81.6229 cm3
Polarizability 32.34495 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Linear Formula
[(C6H5)3P]2Re(CH3CN)Cl3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 477400 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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