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1028206-56-5 molecular structure
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[2-(2-aminoethyl)phenyl](chloro)palladium; dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

ChemBase ID: 142749
Molecular Formular: C41H59ClNPPd
Molecular Mass: 738.760621
Monoisotopic Mass: 737.3108512
SMILES and InChIs

SMILES:
CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.c1ccc(c(c1)CCN)[Pd]Cl
Canonical SMILES:
CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C.NCCc1ccccc1[Pd]Cl
InChI:
InChI=1S/C33H49P.C8H10N.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;9-7-6-8-4-2-1-3-5-8;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4H,6-7,9H2;1H;/q;;;+1/p-1
InChIKey:
HTAJCNQBAFZEJO-UHFFFAOYSA-M

Cite this record

CBID:142749 http://www.chembase.cn/molecule-142749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2-aminoethyl)phenyl](chloro)palladium; dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
IUPAC Traditional name
[2-(2-aminoethyl)phenyl](chloro)palladium; xphos
Synonyms
XPhos Palladacycle
XPhos precatalyst
(2-Dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2-aminoethyl)phenyl)]palladium(II) chloride
(XPhos) palladium(II) phenethylamine chloride
Chloro(2-dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2-aminoethyl)phenyl)]palladium(II)
(2-二环己基膦基-2′,4′,6′-三异丙基-1,1′-联苯基)[2-(2-氨乙基)苯基)]氯化钯(II)
(XPhos) 钯(II)苯乙胺氯化物
氯(2-二环己基膦基-2′,4′,6′-三异丙基-1,1′-联苯基)[2-(2-氨基乙基)苯基)]钯(II)
CAS Number
1028206-56-5
MDL Number
MFCD13194128
PubChem SID
162236975
PubChem CID
24886384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704954 external link Add to cart Please log in.
Data Source Data ID
PubChem 24886384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.071707  LogD (pH = 7.4) 10.197986 
Log P 10.3948  Molar Refractivity 151.7063 cm3
Polarizability 61.180626 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205-210 °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
36/37/38-52/53 expand Show data source
Safety Statements
26-61 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-H412 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C41H59ClNPPd expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 704954 external link
General description
Material may contain up to 5% pentane
Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.
Application
Application Guide for Palladium Catalyzed Cross-Coupling ReactionsCatalyst used for:
• Amination / cyclization reactions1
• C-N bond-forming reactions via packed-bed microreactors2
• Boration of aryl chlorides3
• Arylation of oxazole4
• Cross-coupling reactions5,6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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