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566190-45-2 molecular structure
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2-(trimethylsilyl)ethyl 4-(diphenylphosphanyl)benzoate

ChemBase ID: 142334
Molecular Formular: C24H27O2PSi
Molecular Mass: 406.529241
Monoisotopic Mass: 406.15179327
SMILES and InChIs

SMILES:
C[Si](C)(C)CCOC(=O)c1ccc(cc1)P(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C(c1ccc(cc1)P(c1ccccc1)c1ccccc1)OCC[Si](C)(C)C
InChI:
InChI=1S/C24H27O2PSi/c1-28(2,3)19-18-26-24(25)20-14-16-23(17-15-20)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,18-19H2,1-3H3
InChIKey:
QTYUNPJLGFKKRV-UHFFFAOYSA-N

Cite this record

CBID:142334 http://www.chembase.cn/molecule-142334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trimethylsilyl)ethyl 4-(diphenylphosphanyl)benzoate
IUPAC Traditional name
2-(trimethylsilyl)ethyl 4-(diphenylphosphanyl)benzoate
Synonyms
4-Diphenylphosphanylbenzoic acid, 2-(trimethylsilyl)ethyl ester solution
4-二苯基膦基苯甲酸 2-(三甲基硅基)乙酯 溶液
CAS Number
566190-45-2
MDL Number
MFCD07369722
PubChem SID
162236564
24882904
PubChem CID
11258282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
638013 external link Add to cart Please log in.
Data Source Data ID
PubChem 11258282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0963  LogD (pH = 7.4) 7.0963 
Log P 7.0963  Molar Refractivity 114.0788 cm3
Polarizability 46.971935 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-20 °C expand Show data source
-4 °F expand Show data source
Density
0.925 g/mL at 25 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2056 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-19-36/37 expand Show data source
Safety Statements
16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2056 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Concentration
0.5 M in THF expand Show data source
Empirical Formula (Hill Notation)
C24H27O2PSi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638013 external link
Packaging
5, 25 mL in glass bottle
Application
Reagent for:
• Synthesis of alkenes1
• Methylation of aldehydes2
• Mitsunobu reactions3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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