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96483-68-0 molecular structure
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λ2-iron(2+) ion 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 157449
Molecular Formular: C14H11FeNO2
Molecular Mass: 281.08764
Monoisotopic Mass: 281.0139161
SMILES and InChIs

SMILES:
C1=CC(=O)N(C1=O)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.O=C1C=CC(=O)N1C1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C9H6NO2.C5H5.Fe/c11-8-5-6-9(12)10(8)7-3-1-2-4-7;1-2-4-5-3-1;/h1-6H;1-5H;/q2*-1;+2
InChIKey:
XYELDOQWKYXCSV-UHFFFAOYSA-N

Cite this record

CBID:157449 http://www.chembase.cn/molecule-157449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-(2,5-dioxopyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Maleimidoferrocene
N-Ferrocenyl-maleimide
马来酰亚胺二茂铁
N-二茂铁基-马来酰亚胺
CAS Number
96483-68-0
MDL Number
MFCD01631309
PubChem SID
162251586
PubChem CID
71312501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
89111 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.517545  H Acceptors
H Donor LogD (pH = 5.5) 0.4042042 
LogD (pH = 7.4) 0.40420386  Log P 1.4734 
Molar Refractivity 43.6827 cm3 Polarizability 16.32484 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H11FeNO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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