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12093-10-6 molecular structure
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λ2-iron(2+) ion 3-formylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 131070
Molecular Formular: C11H10FeO
Molecular Mass: 214.0415
Monoisotopic Mass: 214.00810244
SMILES and InChIs

SMILES:
C1=CC=C[CH-]1.[CH-]1C=CC(=C1)C=O.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.O=CC1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C6H5O.C5H5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-5H;1-5H;/q2*-1;+2
InChIKey:
MQHZGUNMWQBVDK-UHFFFAOYSA-N

Cite this record

CBID:131070 http://www.chembase.cn/molecule-131070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-formylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-formylcyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Cyclopentadienyl(formylcyclopentadienyl)iron
Ferrocenecarboxaldehyde
formylferrocene
Ferrocenecarboxaldehyde
环戊二烯基(甲酰基环戊二烯基)铁
二茂铁甲醛
CAS Number
12093-10-6
EC Number
235-158-1
MDL Number
MFCD00001429
PubChem SID
162225348
24847489
PubChem CID
114595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.703886  H Acceptors
H Donor LogD (pH = 5.5) 0.77543765 
LogD (pH = 7.4) 0.7754374  Log P 1.9235 
Molar Refractivity 28.299 cm3 Polarizability 10.5823765 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120 °C(lit.) expand Show data source
122 - 123°C expand Show data source
Hydrophobicity(logP)
0.0 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Purity
≥98.0% expand Show data source
≥98.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C11H10FeO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 122459 external link
Application
Used to prepare chiral ferrocene aziridinylmethanols for selective azomethine ylide cycloaddtion.1
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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