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739-58-2 molecular structure
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4-(diphenylphosphanyl)-N,N-dimethylaniline

ChemBase ID: 150471
Molecular Formular: C20H20NP
Molecular Mass: 305.353261
Monoisotopic Mass: 305.13333628
SMILES and InChIs

SMILES:
CN(C)c1ccc(cc1)P(c1ccccc1)c1ccccc1
Canonical SMILES:
CN(c1ccc(cc1)P(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C20H20NP/c1-21(2)17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3
InChIKey:
GOEGBJDTWXTPHP-UHFFFAOYSA-N

Cite this record

CBID:150471 http://www.chembase.cn/molecule-150471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diphenylphosphanyl)-N,N-dimethylaniline
IUPAC Traditional name
4-(diphenylphosphanyl)-N,N-dimethylaniline
Synonyms
4-(Dimethylamino)triphenylphosphine
4-(Diphenylphosphino)-N,N-dimethyl-benzenamine
4-(Diphenylphosphino)-N,N-dimethylaniline
4-(Dimethylamino)phenyldiphenylphosphine
4-(二甲氨基)三苯基膦
CAS Number
739-58-2
MDL Number
MFCD00192068
Beilstein Number
916331
PubChem SID
24864636
162244632
24864486
PubChem CID
3333592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3333592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2542357  LogD (pH = 7.4) 5.3693166 
Log P 5.371  Molar Refractivity 96.0515 cm3
Polarizability 37.14123 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
151-154 °C expand Show data source
151-154 °C(lit.) expand Show data source
151-154°C 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
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
96% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)2NC6H4P(C6H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 395021 external link
Packaging
5 g in glass bottle
Application
Catalyst for:
• Preparation of dicyano(aryl)cyclohexenecarboxylic acid esters via regioselective annulation1
• Diastereoselective cycloaddition of styrenyl allenoates2
• Interfacial carbonylation of methylbenzyl bromide3
• Hydroformylation of octene4Reducing agent for selectivity of disulfide-internally linked peptide-nucleic acid cleavage5
Sigma Aldrich - 39280 external link
Other Notes
The phosphine oxide reaction product formed e.g. in Wittig and Mitsunobu reactions can easily be removed by acid washing6,7
Application
Catalyst for:
• Preparation of dicyano(aryl)cyclohexenecarboxylic acid esters via regioselective annulation1
• Diastereoselective cycloaddition of styrenyl allenoates2
• Interfacial carbonylation of methylbenzyl bromide3
• Hydroformylation of octene4Reducing agent for selectivity of disulfide-internally linked peptide-nucleic acid cleavage5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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