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857356-94-6 molecular structure
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di-tert-butyl({2,3,4,5-tetramethyl-6-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

ChemBase ID: 140175
Molecular Formular: C33H53P
Molecular Mass: 480.747681
Monoisotopic Mass: 480.38848833
SMILES and InChIs

SMILES:
Cc1c(c(c(c(c1C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C(C)(C)C)C(C)(C)C)C)C
Canonical SMILES:
CC(c1cc(cc(c1c1c(C)c(C)c(c(c1P(C(C)(C)C)C(C)(C)C)C)C)C(C)C)C(C)C)C
InChI:
InChI=1S/C33H53P/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16/h17-21H,1-16H3
InChIKey:
RCRYEYMHBHPZQD-UHFFFAOYSA-N

Cite this record

CBID:140175 http://www.chembase.cn/molecule-140175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
di-tert-butyl({2,3,4,5-tetramethyl-6-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
IUPAC Traditional name
di-tert-butyl[2,3,4,5-tetramethyl-6-(2,4,6-triisopropylphenyl)phenyl]phosphane
Synonyms
Tetramethyl di-tBuXPhos
2-Di-tert-butylphosphino-3,4,5,6-tetramethyl-2′,4′,6′-triisopropyl-1,1′-biphenyl
四甲基二-tBuXPhos
2-二叔丁基膦-3,4,5,6-四甲基-2′,4′,6′-三异丙基-1,1′-联苯
CAS Number
857356-94-6
MDL Number
MFCD09038436
PubChem SID
162234419
24885309
PubChem CID
11953610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
675938 external link Add to cart Please log in.
Data Source Data ID
PubChem 11953610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.42474  LogD (pH = 7.4) 10.441021 
Log P 10.546  Molar Refractivity 157.5523 cm3
Polarizability 62.342278 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
168-172 °C expand Show data source
Ligand For
Buchwald-Hartwig Cross Coupling Reaction expand Show data source
C-X Bond Formation expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C33H53P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 675938 external link
Application
Ligand used in a palladium-catalyzed amidation of aryl chlorides.1
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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