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1272-44-2 molecular structure
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λ2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 131878
Molecular Formular: C17H14FeO
Molecular Mass: 290.13746
Monoisotopic Mass: 290.03940257
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)C1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.O=C(c1ccccc1)C1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2
InChIKey:
PWUMGRPMAGSFJU-UHFFFAOYSA-N

Cite this record

CBID:131878 http://www.chembase.cn/molecule-131878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Benzoylferrocene
Ferrecenophenone
Ferrocenyl phenyl ketone
Ferrocenyl(phenyl)methanone
NSC 54800
(Benzoylcyclopentadienyl)cyclopentadienyliron
苯甲酰基二茂铁
苯甲酰二茂铁
CAS Number
1272-44-2
EC Number
215-054-2
MDL Number
MFCD00001431
PubChem SID
162226155
24861687
PubChem CID
16052452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16052452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.862139  H Acceptors
H Donor LogD (pH = 5.5) 2.688293 
LogD (pH = 7.4) 2.6882915  Log P 3.4694 
Molar Refractivity 52.2905 cm3 Polarizability 20.398958 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
105-107 °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
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C17H14FeO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 349585 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Deprotonative metalation of ferrocenes1
• Oxidative chemistry2
• Reduction of ferrocenyl ketones3
• Polymerization of C-ferrocenyl-substituted phosphaalkene4Reactant for synthesis of:
• Planat chiral triferrocenylmethane derivative5
• Chiral ferrocenyl alcohols via asymmetric transfer hydrogenation6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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