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213697-53-1 molecular structure
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2-[2-(dicyclohexylphosphanyl)phenyl]-N,N-dimethylaniline

ChemBase ID: 10387
Molecular Formular: C26H36NP
Molecular Mass: 393.544501
Monoisotopic Mass: 393.25853679
SMILES and InChIs

SMILES:
c1(c2c(cccc2)N(C)C)c(cccc1)P(C1CCCCC1)C1CCCCC1
Canonical SMILES:
CN(c1ccccc1c1ccccc1P(C1CCCCC1)C1CCCCC1)C
InChI:
InChI=1S/C26H36NP/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-12,17-22H,3-8,13-16H2,1-2H3
InChIKey:
ZEMZPXWZVTUONV-UHFFFAOYSA-N

Cite this record

CBID:10387 http://www.chembase.cn/molecule-10387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(dicyclohexylphosphanyl)phenyl]-N,N-dimethylaniline
IUPAC Traditional name
2-[2-(dicyclohexylphosphanyl)phenyl]-N,N-dimethylaniline
Synonyms
2-Dicyclohexylphosphino-2'-(N,N-dimethylamino)biphenyl
2-Dicyclohexylphosphino-2'-(N,N-dimethylamino)-biphenyl
DavePhos
2-Dicyclohexylphosphino-2′-(N,N-dimethylamino)biphenyl
2-二环己膦基-2′-(N,N-二甲胺)联苯
CAS Number
213697-53-1
MDL Number
MFCD02183572
PubChem SID
24882905
160973694
PubChem CID
2734217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4006815  LogD (pH = 7.4) 6.784601 
Log P 7.0772  Molar Refractivity 123.5625 cm3
Polarizability 49.604805 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-119°C expand Show data source
121-124 °C(lit.) expand Show data source
Ligand For
Arylations expand Show data source
Buchwald-Hartwig Cross Coupling Reaction expand Show data source
Hydroaminations expand Show data source
Kumada Coupling expand Show data source
Negishi Coupling expand Show data source
Suzuki-Miyaura Coupling expand Show data source
Storage Warning
AIR SENSITIVE 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 expand Show data source
TSCA Listed
false 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
98% expand Show data source
Empirical Formula (Hill Notation)
C26H36NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638021 external link
Application
Ligand used in a Pd-catalyzed Suzuki aryl-aryl coupling leading to benzodioxepines.1
Useful ligand for Pd-catalyzed C-N bond formation; amination of aryl halides containing hydroxyl, amide, or enolizable ketones.
Packaging
1, 5, 25, 100 g 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

INTERNET

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