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136237-36-0 molecular structure
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λ2-iron(2+) ion 3-(6-bromohexyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 140247
Molecular Formular: C16H21BrFe
Molecular Mass: 349.08694
Monoisotopic Mass: 348.01760017
SMILES and InChIs

SMILES:
C1=C[CH-]C=C1.C1(=C[CH-]C=C1)CCCCCCBr.[Fe+2]
Canonical SMILES:
C1=CC=C[CH-]1.BrCCCCCCC1=C[CH-]C=C1.[Fe+2]
InChI:
InChI=1S/C11H16Br.C5H5.Fe/c12-10-6-2-1-3-7-11-8-4-5-9-11;1-2-4-5-3-1;/h4-5,8-9H,1-3,6-7,10H2;1-5H;/q2*-1;+2
InChIKey:
FQAAHIANZKDASD-UHFFFAOYSA-N

Cite this record

CBID:140247 http://www.chembase.cn/molecule-140247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(6-bromohexyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-(6-bromohexyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
1-Bromo-6-ferrocenylhexane
6-Ferrocenylhexyl bromide
(6-Bromohexyl)ferrocene
(6-溴己基)二茂铁
CAS Number
136237-36-0
MDL Number
MFCD09265158
PubChem SID
162234491
24885642
PubChem CID
71310388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
681571 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.093803  H Acceptors
H Donor LogD (pH = 5.5) 4.068613 
LogD (pH = 7.4) 4.068613  Log P 4.7596 
Molar Refractivity 57.7244 cm3 Polarizability 22.265984 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Empirical Formula (Hill Notation)
C16H21BrFe expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681571 external link
Application
A ferrocene building block.1,2
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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