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80049-61-2 molecular structure
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λ2-ruthenium(2+) ion tris(acetonitrile) cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide

ChemBase ID: 141507
Molecular Formular: C11H14F6N3PRu
Molecular Mass: 434.2831402
Monoisotopic Mass: 434.98730241
SMILES and InChIs

SMILES:
CC#N.CC#N.CC#N.C1=C[CH-]C=C1.F[P-](F)(F)(F)(F)F.[Ru+2]
Canonical SMILES:
[CH-]1C=CC=C1.F[P-](F)(F)(F)(F)F.CC#N.CC#N.CC#N.[Ru+2]
InChI:
InChI=1S/C5H5.3C2H3N.F6P.Ru/c1-2-4-5-3-1;3*1-2-3;1-7(2,3,4,5)6;/h1-5H;3*1H3;;/q-1;;;;-1;+2
InChIKey:
MWTHSHMABYJQHQ-UHFFFAOYSA-N

Cite this record

CBID:141507 http://www.chembase.cn/molecule-141507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-ruthenium(2+) ion tris(acetonitrile) cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide
IUPAC Traditional name
λ2-ruthenium(2+) ion tris(acetonitrile) cyclopentadienide hexafluorophosphate
Synonyms
(Cyclopentadienyltris(acetonitrile)ruthenium hexafluorophosphate
Tris(acetonitrile)cyclopentadienylruthenium hexafluorophosphate
Tris(acetonitrile)cyclopentadienylruthenium(II) hexafluorophosphate
三(乙腈基)环戊二烯基钌六氟磷酸
三(乙腈基)环戊二烯六氟磷酸钌
CAS Number
80049-61-2
MDL Number
MFCD02684569
PubChem SID
162235741
PubChem CID
71310643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
673307 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.95856845  LogD (pH = 7.4) 0.95856845 
Log P 2.029  Molar Refractivity 14.2078 cm3
Polarizability 5.0260315 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Linear Formula
[(C5H5)Ru(CH3CN)3]PF6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673307 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Regioselective and stereoselective dehydrative allylation of nucleophiles1
• O-H Insertion and condensation reactions2
• Hydrosilylation3,4
• Decarboxylative allylic etherification5
• Claisen rearrangement of unactivated allyl vinyl ethers6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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