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31904-34-4 molecular structure
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λ2-iron(2+) ion 2-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 295018
Molecular Formular: C14H19FeN
Molecular Mass: 257.15236
Monoisotopic Mass: 257.08668711
SMILES and InChIs

SMILES:
CC(C1=CC=C[CH-]1)N(C)C.[CH-]1C=CC=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.CN(C(C1=CC=C[CH-]1)C)C.[Fe+2]
InChI:
InChI=1S/C9H14N.C5H5.Fe/c1-8(10(2)3)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,1-3H3;1-5H;/q2*-1;+2
InChIKey:
UNMQCGHIBZALKM-UHFFFAOYSA-N

Cite this record

CBID:295018 http://www.chembase.cn/molecule-295018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 2-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 2-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
alpha-(N,N-Dimethylamino)ethylferrocene
(±)-N,N-Dimethyl-1-ferrocenylethylamine
(+/-)-N,N-二甲基-1-二茂铁基乙胺
CAS Number
31904-34-4
MDL Number
MFCD01074444
PubChem SID
180680549
PubChem CID
71310773

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 71310773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.794154  H Acceptors
H Donor LogD (pH = 5.5) -1.8007233 
LogD (pH = 7.4) -0.52335197  Log P 2.548 
Molar Refractivity 44.6765 cm3 Polarizability 17.675486 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120-121°C/0.7mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.222 expand Show data source
Refractive Index
1.5890 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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