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83136-76-9 molecular structure
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bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotungstenbis(ylium)

ChemBase ID: 149571
Molecular Formular: C14H18Cl2W
Molecular Mass: 441.03872
Monoisotopic Mass: 440.02948694
SMILES and InChIs

SMILES:
CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[W+2]Cl
Canonical SMILES:
CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[W+2]Cl
InChI:
InChI=1S/2C7H9.2ClH.W/c2*1-2-7-5-3-4-6-7;;;/h2*3-6H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKey:
BEJWAMBYWKJJML-UHFFFAOYSA-L

Cite this record

CBID:149571 http://www.chembase.cn/molecule-149571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotungstenbis(ylium)
IUPAC Traditional name
bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotungstenbis(ylium)
Synonyms
Bis(ethylcyclopentadienyl)tungsten(IV) dichloride
双(乙基环戊二烯)二氯化钨(IV)
CAS Number
83136-76-9
MDL Number
MFCD02093752
PubChem SID
24874273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 522430 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
522430 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.09564  H Acceptors
H Donor LogD (pH = 5.5) 2.18693 
LogD (pH = 7.4) 2.18693  Log P 3.1115 
Molar Refractivity 31.3572 cm3 Polarizability 12.389141 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)
Melting Point
156-160 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H18Cl2W expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522430 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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