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1293-87-4 molecular structure
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λ2-iron(2+) ion bis(3-carboxycyclopenta-2,4-dien-1-ide)

ChemBase ID: 130994
Molecular Formular: C12H10FeO4
Molecular Mass: 274.0504
Monoisotopic Mass: 273.9928463
SMILES and InChIs

SMILES:
[CH-]1C=CC(=C1)C(=O)O.[CH-]1C=CC(=C1)C(=O)O.[Fe+2]
Canonical SMILES:
OC(=O)C1=C[CH-]C=C1.OC(=O)C1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);/q2*-1;+2
InChIKey:
LDSUEKXPKCHROT-UHFFFAOYSA-N

Cite this record

CBID:130994 http://www.chembase.cn/molecule-130994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion bis(3-carboxycyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
λ2-iron(2+) ion bis(3-carboxycyclopenta-2,4-dien-1-ide)
Synonyms
1,1′-Biscarboxylferrocene
1,1′-Dicarboxyferrocene
1,1′-Ferrocenedicarboxylic acid
1,1′-二茂铁二羧酸
CAS Number
1293-87-4
EC Number
215-068-9
MDL Number
MFCD00001423
PubChem SID
24846746
162225272
PubChem CID
50918932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50918932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.548758  H Acceptors
H Donor LogD (pH = 5.5) -0.062101122 
LogD (pH = 7.4) -1.8350912  Log P 1.7639 
Molar Refractivity 28.9712 cm3 Polarizability 11.007128 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 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
Purity
≥97.0% (T) expand Show data source
96% expand Show data source
Grade
purum expand Show data source
Impurities
<3% ferrocenecarboxylic acid expand Show data source
Empirical Formula (Hill Notation)
C12H10FeO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F2144 external link
Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5
Sigma Aldrich - 106895 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5
Sigma Aldrich - 46267 external link
Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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