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12081-22-0 molecular structure
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bis(but-2-en-1-yl(chloro)palladium)

ChemBase ID: 141515
Molecular Formular: C8H14Cl2Pd2
Molecular Mass: 393.94276
Monoisotopic Mass: 391.85422781
SMILES and InChIs

SMILES:
C/C=C/C[Pd]Cl.C/C=C/C[Pd]Cl
Canonical SMILES:
Cl[Pd]C/C=C/C.Cl[Pd]C/C=C/C
InChI:
InChI=1S/2C4H7.2ClH.2Pd/c2*1-3-4-2;;;;/h2*3-4H,1H2,2H3;2*1H;;/q;;;;2*+1/p-2
InChIKey:
NTFUUQYNUUTALG-UHFFFAOYSA-L

Cite this record

CBID:141515 http://www.chembase.cn/molecule-141515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(but-2-en-1-yl(chloro)palladium)
IUPAC Traditional name
bis(but-2-en-1-yl(chloro)palladium)
Synonyms
Bis[(1,2,3-η)-2-buten-1-yl]di-μ-chlorodi-palladiumdi-π-crotylpalladium chloride
Di-π-Crotylpalladium chloride
Di-2-butenyldipalladium dichloride
Dichlorobis(1-methylallyl)dipalladium
(2-Butenyl)chloropalladium dimer
氯化巴豆基钯二聚体
氯化丁烯钯二聚体
CAS Number
12081-22-0
MDL Number
MFCD01074457
PubChem SID
162235749
PubChem CID
11280861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
700045 external link Add to cart Please log in.
Data Source Data ID
PubChem 11280861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7172  LogD (pH = 7.4) 1.7172 
Log P 1.7172  Molar Refractivity 26.7248 cm3
Polarizability 14.3215275 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
133-140 °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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
Empirical Formula (Hill Notation)
C8H14Cl2Pd2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700045 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Enantioselective elimination of palladium hydride1
• Non-covalent anchoring of catalysts to silica supports2
• Allylations of cyanoacetates3
• Enantioselective nucleophilic substitutions4Reactant for:
• Allylic alkylation reactions5
• Preparation of phosphane-functionalized carbosilane dendrimers6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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