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85594-02-1 molecular structure
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manganese(2+) ion bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide)

ChemBase ID: 142380
Molecular Formular: C16H22Mn
Molecular Mass: 269.283929
Monoisotopic Mass: 269.1101958
SMILES and InChIs

SMILES:
CC(C)C1=C[CH-]C=C1.CC(C)C1=C[CH-]C=C1.[Mn+2]
Canonical SMILES:
CC(C1=C[CH-]C=C1)C.CC(C1=C[CH-]C=C1)C.[Mn+2]
InChI:
InChI=1S/2C8H11.Mn/c2*1-7(2)8-5-3-4-6-8;/h2*3-7H,1-2H3;/q2*-1;+2
InChIKey:
DOSOIJZBOSNRRO-UHFFFAOYSA-N

Cite this record

CBID:142380 http://www.chembase.cn/molecule-142380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
manganese(2+) ion bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
manganese(2+) ion bis(3-isopropylcyclopenta-2,4-dien-1-ide)
Synonyms
1,1′-Bis(1-methylethyl) manganocene
Bis(isopropylcyclopentadienyl)manganese
双(异丙基环戊二烯)锰
CAS Number
85594-02-1
MDL Number
MFCD01862453
PubChem SID
162236610
PubChem CID
71310724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710490 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.074406  H Acceptors
H Donor LogD (pH = 5.5) 2.473949 
LogD (pH = 7.4) 2.473949  Log P 3.442 
Molar Refractivity 35.9058 cm3 Polarizability 14.2340975 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)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.090 g/cm3 at 25 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H22Mn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710490 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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