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1273-97-8 molecular structure
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λ2-iron(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)

ChemBase ID: 149789
Molecular Formular: C14H18Fe
Molecular Mass: 242.13772
Monoisotopic Mass: 242.07578808
SMILES and InChIs

SMILES:
CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/2C7H9.Fe/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
InChIKey:
CJCVWCLJWGEOOG-UHFFFAOYSA-N

Cite this record

CBID:149789 http://www.chembase.cn/molecule-149789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
λ2-iron(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
Synonyms
1,1′-Diethylferrocene
1,1'-二乙基二茂铁
CAS Number
1273-97-8
MDL Number
MFCD01862455
PubChem SID
162243951
24873951
PubChem CID
71311427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
517445 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.09564  H Acceptors
H Donor LogD (pH = 5.5) 2.18693 
LogD (pH = 7.4) 2.18693  Log P 3.1115 
Molar Refractivity 31.3572 cm3 Polarizability 12.389141 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)
Boiling Point
284 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.18 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.58(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 expand Show data source
Purity
98% expand Show data source
Linear Formula
Fe(C5H4C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 517445 external link
General description
Atomic number of base material: 26 Iron
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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