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1277-49-2 molecular structure
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λ2-iron(2+) ion 2-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 295021
Molecular Formular: C12H14FeO
Molecular Mass: 230.08396
Monoisotopic Mass: 230.03940257
SMILES and InChIs

SMILES:
CC(C1=CC=C[CH-]1)O.[CH-]1C=CC=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.CC(C1=CC=C[CH-]1)O.[Fe+2]
InChI:
InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2
InChIKey:
YDZCBKCOBVVHFT-UHFFFAOYSA-N

Cite this record

CBID:295021 http://www.chembase.cn/molecule-295021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 2-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 2-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
1-Hydroxyethylferrocene
alpha-Methylferrocenemethanol
(±)-1-Ferrocenylethanol
(+/-)-1-二茂铁基乙醇
CAS Number
1277-49-2
MDL Number
MFCD00013752
PubChem SID
180680552
PubChem CID
16057797

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 16057797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.430212  H Acceptors
H Donor LogD (pH = 5.5) 0.8781651 
LogD (pH = 7.4) 0.8781651  Log P 1.8258 
Molar Refractivity 32.9497 cm3 Polarizability 13.025303 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-79°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
RTECS
LK0730000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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