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12093-10-6 molecular structure
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cyclopentane cyclopentanecarbaldehyde iron

ChemBase ID: 105009
Molecular Formular: C11H20FeO
Molecular Mass: 224.1209
Monoisotopic Mass: 224.08635276
SMILES and InChIs

SMILES:
[Fe].O=CC1CCCC1.C1CCCC1
Canonical SMILES:
C1CCCC1.O=CC1CCCC1.[Fe]
InChI:
InChI=1S/C6H10O.C5H10.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h5-6H,1-4H2;1-5H2;
InChIKey:
FUUVNIRGJKDPIS-UHFFFAOYSA-N

Cite this record

CBID:105009 http://www.chembase.cn/molecule-105009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopentane cyclopentanecarbaldehyde iron
IUPAC Traditional name
cyclopentamin cyclopentanecarboxaldehyde iron
Synonyms
Cyclopentadienyl[formylcyclo-pentadienyl]iron
FERROCENECARBOXALDEHYDE
CAS Number
12093-10-6
EC Number
235-158-1
PubChem SID
162092209
PubChem CID
24721242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158044 external link Add to cart Please log in.
Data Source Data ID
PubChem 24721242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.531357  H Acceptors
H Donor LogD (pH = 5.5) 1.2869716 
LogD (pH = 7.4) 1.2869716  Log P 1.2869716 
Molar Refractivity 28.319498 cm3 Polarizability 11.123001 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
1539 °C expand Show data source
Boiling Point
2735 °C at 1013 hPa expand Show data source
Auto Ignition Point
> 100 °C expand Show data source
Density
7.87 g/cm3 at 25 °C expand Show data source
Vapor Pressure
ca. .000001 hPa at 25 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
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
EU Hazard Identification Number
11 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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