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63313-71-3 molecular structure
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λ2-iron(2+) ion cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) oxolane tetrafluoroboranuide

ChemBase ID: 139503
Molecular Formular: C11H13BF4FeO3
Molecular Mass: 335.8687328
Monoisotopic Mass: 336.02432506
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.[C-]#[O+].[C-]#[O+].C1CCOC1.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.C1CCCO1.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[Fe+2]
InChI:
InChI=1S/C5H5.C4H8O.2CO.BF4.Fe/c2*1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h1-5H;1-4H2;;;;/q-1;;;;-1;+2
InChIKey:
QGGVUGKPZSNWHP-UHFFFAOYSA-N

Cite this record

CBID:139503 http://www.chembase.cn/molecule-139503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) oxolane tetrafluoroboranuide
IUPAC Traditional name
λ2-iron(2+) ion bis(carbon monoxide) cyclopentadienide tetrahydrofuran tetrafluoroborate
Synonyms
Cyclopentadienyldicarbonyl(tetrahydrofuran)iron(II) tetrafluoroborate
环戊二烯基二羰基(四氢呋喃)铁(II)四氟硼酸
CAS Number
63313-71-3
PubChem SID
162233751
24881737
PubChem CID
71310255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
598089 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.13  LogD (pH = 7.4) -1.13 
Log P -1.13  Molar Refractivity 6.0052 cm3
Polarizability 3.1085358 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C11H13BF4FeO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 598089 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Preparation of β-keto esters via Lewis acid-catalyzed addition of Et diazoacetate to arylaldehydes1
• Iron mediated nitrenoid transfer2
• Lewis acid catalyzed aziridination, cyclopropanation, and insertion reaction with diazo compounds3
• Diels-Alder reaction of dienes with enones4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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