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72954-06-4 molecular structure
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λ2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide

ChemBase ID: 151706
Molecular Formular: C16H13FeP
Molecular Mass: 292.093181
Monoisotopic Mass: 292.01042455
SMILES and InChIs

SMILES:
c1ccc(cc1)P(C1=C[CH-]C=C1)C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
c1ccc(cc1)P(C1=C[CH-]C=C1)C1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C16H13P.Fe/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;/h1-13H;/q-2;+2
InChIKey:
GQRVFMXNDVZWJD-UHFFFAOYSA-N

Cite this record

CBID:151706 http://www.chembase.cn/molecule-151706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide
Synonyms
1,1′-(Ferrocenediyl)phenylphosphine
1,1′-Bis(phenylphosphinidene)ferrocene
1,1′-(二茂铁二基)苯膦
1,1′-双(苯基亚膦基)二茂铁
CAS Number
72954-06-4
MDL Number
MFCD04974069
PubChem SID
24880349
162245856
PubChem CID
71311529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567159 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.257869  H Acceptors
H Donor LogD (pH = 5.5) 2.454476 
LogD (pH = 7.4) 2.4543993  Log P 5.5094 
Molar Refractivity 72.9369 cm3 Polarizability 29.112366 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
88-92 °C(lit.) expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
C5H4PC6H5C5H4Fe expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567159 external link
Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of macrocyclic tridentate ferrocenylphosphine ligands1
• Preparation of phosphorus-bridged ferrocenophane with syn and anti conformations2
• Reaction with phenyllithium and chlorophosphine to give ferrocenediyl ligand and its rhodium complex catalyst for selective hydroformylation of alkenes3
• Ring-opening reactions via ring slippage4
• Preparation of palladium chloro (ferrocene-bridged)phosphine-phosphonite complex for catalysis of Heck reaction of iodobenzene with Me acrylate5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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