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1291-32-3 molecular structure
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bis(cyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)

ChemBase ID: 150658
Molecular Formular: C10H10Cl2Zr
Molecular Mass: 292.3164
Monoisotopic Mass: 289.92065968
SMILES and InChIs

SMILES:
C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[Zr+2]Cl
Canonical SMILES:
[CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Zr+2]Cl
InChI:
InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKey:
QMBQEXOLIRBNPN-UHFFFAOYSA-L

Cite this record

CBID:150658 http://www.chembase.cn/molecule-150658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(cyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
IUPAC Traditional name
bis(cyclopentadienide); dichlorozirconiumbis(ylium)
Synonyms
Dichlorodicyclopentadienylzirconium
Dichlorozirconocene
Zirconium dicyclopentadiene dichloride
Di(cyclopentadienyl)zirconium(IV) dichloride
Zirconocene dichloride
Bis(cyclopentadienyl)zirconium(IV) dichloride
二(环戊二烯基)二氯化锆(IV)
二氯二茂锆
双(环戊二烯基)二氯化锆(IV)
CAS Number
1291-32-3
EC Number
215-066-8
MDL Number
MFCD00003726
PubChem SID
162244819
24851743
PubChem CID
6101677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6101677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.248  Molar Refractivity 21.715 cm3
Polarizability 8.791516 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.226988  H Acceptors
H Donor LogD (pH = 5.5) 1.499 
LogD (pH = 7.4) 1.499 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-245 °C(lit.) expand Show data source
243-245 °C expand Show data source
RTECS
ZH7525000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
≥98.0% (AT) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H10Cl2Zr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 196215 external link
Application
Useful in the synthesis of a wide range of early-transition-metal complexes and organometallic compounds.1
Packaging
5, 25, 100 g in glass bottle
Sigma Aldrich - 14693 external link
Other Notes
Stable starting material for the preparation of bis(cyclopentadienyl)zirconium chloride hydride (Schwartz′ reagent)1; Methylenation of carbonyl compounds with this reagent, Zn and CH2Br22; Starting material for the in-situ preparation of zirconocene 1-butene adduct, the Negishi reagent, used for intramolecular co-cyclisations3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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