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1070663-78-3 molecular structure
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dicyclohexyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

ChemBase ID: 143463
Molecular Formular: C35H53O2P
Molecular Mass: 536.767881
Monoisotopic Mass: 536.37831757
SMILES and InChIs

SMILES:
CC(C)c1cc(c(c(c1)C(C)C)c1c(ccc(c1P(C1CCCCC1)C1CCCCC1)OC)OC)C(C)C
Canonical SMILES:
COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C1CCCCC1)C1CCCCC1)OC
InChI:
InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3
InChIKey:
WDVGNXKCFBOKDF-UHFFFAOYSA-N

Cite this record

CBID:143463 http://www.chembase.cn/molecule-143463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dicyclohexyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
IUPAC Traditional name
dicyclohexyl[3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
Synonyms
2-Dicyclohexylphosphino-2',4',6'-triisopropyl-3,6-dimethoxybiphenyl
BrettPhos
2-(Dicyclohexylphosphino)3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl
2-(二环己基膦)3,6-二甲氧基-2′,4′,6′-三异丙基-1,1′-联苯
CAS Number
1070663-78-3
MDL Number
MFCD11973797
PubChem SID
162237682
PubChem CID
25112535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25112535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.787433  LogD (pH = 7.4) 9.884402 
Log P 9.8894  Molar Refractivity 164.6327 cm3
Polarizability 66.11947 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-195 °C expand Show data source
187-195°C expand Show data source
Ligand For
Buchwald-Hartwig Cross Coupling Reaction expand Show data source
Fluorinations expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
TSCA Listed
expand Show data source
Purity
96% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C35H53O2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718742 external link
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Buchwald Phosphine Ligands for chemical Synthesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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