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31904-29-7 molecular structure
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(2-butylcyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron

ChemBase ID: 112436
Molecular Formular: C14H18Fe
Molecular Mass: 242.13772
Monoisotopic Mass: 242.07578808
SMILES and InChIs

SMILES:
CCCCC1=CC=CC1[Fe]C1C=CC=C1
Canonical SMILES:
CCCCC1=CC=CC1[Fe]C1C=CC=C1
InChI:
InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;
InChIKey:
JHROYCKFRINACS-UHFFFAOYSA-N

Cite this record

CBID:112436 http://www.chembase.cn/molecule-112436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-butylcyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron
IUPAC Traditional name
(2-butylcyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron
Synonyms
n-BUTYL FERROCENE
CAS Number
31904-29-7
EC Number
250-862-9
PubChem SID
162097481
PubChem CID
15818168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05223931 external link Add to cart Please log in.
Data Source Data ID
PubChem 15818168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.239482  H Acceptors
H Donor LogD (pH = 5.5) 3.7135 
LogD (pH = 7.4) 3.7135  Log P 3.7135 
Molar Refractivity 66.0568 cm3 Polarizability 27.075233 Å3
Polar Surface Area 0.0 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
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223931 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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