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1271-47-2 molecular structure
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λ2-iron(2+) ion 3-ethynylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 151653
Molecular Formular: C12H10Fe
Molecular Mass: 210.0528
Monoisotopic Mass: 210.01318782
SMILES and InChIs

SMILES:
C#CC1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.C#CC1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;/q2*-1;+2
InChIKey:
BXSUNBWPHNMDRM-UHFFFAOYSA-N

Cite this record

CBID:151653 http://www.chembase.cn/molecule-151653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-ethynylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-ethynylcyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Ferrocenylacetylene
Ferrocenylethyne
Ethynylferrocene
Ethynylferrocene
二茂铁乙炔
CAS Number
1271-47-2
MDL Number
MFCD03701501
PubChem SID
162245803
24867943
PubChem CID
71311525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.922349  H Acceptors
H Donor LogD (pH = 5.5) 1.3797752 
LogD (pH = 7.4) 1.3797752  Log P 2.4296 
Molar Refractivity 26.8873 cm3 Polarizability 11.325883 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)
Melting Point
50-54 °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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
(HC≡CC5H4)Fe(C5H5) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 442658 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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