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12091-64-4 molecular structure
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bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)

ChemBase ID: 303317
Molecular Formular: C16H16Mo2O6
Molecular Mass: 496.21464
Monoisotopic Mass: 499.90550423
SMILES and InChIs

SMILES:
[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].C1=CC(C=C1)[Mo+3].C1=CC(C=C1)[Mo+3]
Canonical SMILES:
[Mo+3]C1C=CC=C1.[Mo+3]C1C=CC=C1.[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-]
InChI:
InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;/q;;6*-1;2*+3
InChIKey:
HUZWSVQXSUKKLD-UHFFFAOYSA-N

Cite this record

CBID:303317 http://www.chembase.cn/molecule-303317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)
IUPAC Traditional name
bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)
Synonyms
Bis(tricarbonylcyclopentadienylmolybdenum)
Tricarbonylcyclopentadienylmolybdenum dimer
Cyclopentadienylmolybdenum tricarbonyl dimer
环戊二烯基三羰基钼二聚物
CAS Number
12091-64-4
EC Number
235-156-0
MDL Number
MFCD00009947

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 39245 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8098531  H Acceptors
H Donor LogD (pH = 5.5) -1.9513571 
LogD (pH = 7.4) -2.034431  Log P 0.9856 
Molar Refractivity 23.9859 cm3 Polarizability 12.576683 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)
Apperance
Crystalline expand Show data source
Melting Point
220°C dec. expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3466 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
23/25 expand Show data source
Safety Statements
4-9-20-36/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H300-H330 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P320-P330-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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