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54110-96-2 molecular structure
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(5-ethoxy-5-oxopentyl)triphenylphosphanium bromide

ChemBase ID: 74859
Molecular Formular: C25H28BrO2P
Molecular Mass: 471.366381
Monoisotopic Mass: 470.10102877
SMILES and InChIs

SMILES:
[Br-].O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
Canonical SMILES:
CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKey:
WIZBVXRRVWMYTB-UHFFFAOYSA-M

Cite this record

CBID:74859 http://www.chembase.cn/molecule-74859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-ethoxy-5-oxopentyl)triphenylphosphanium bromide
IUPAC Traditional name
(5-ethoxy-5-oxopentyl)triphenylphosphanium bromide
Synonyms
4-(Ethoxycarbonyl)butyl triphenylphosphonium bromide 97%
[4-(Carboethoxy)butyl]triphenylphosphonium bromide
Ethyl 4-(triphenylphosphonio)butyrate bromide
[4-(Ethoxycarbonyl)butyl]triphenylphosphonium bromide
(4-乙氧基羧丁基)三苯基溴化膦
CAS Number
54110-96-2
MDL Number
MFCD00051866
Beilstein Number
5212054
PubChem SID
162039777
PubChem CID
2773633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5787187  LogD (pH = 7.4) 5.5787187 
Log P 5.5787187  Molar Refractivity 116.8789 cm3
Polarizability 46.172176 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.6235 expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Base treatment leads to a cyclic ylide precursor of 2-alkylidenecyclopentanones: J. Org. Chem., 28, 90 (1963):
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PATENTS

PATENTS

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INTERNET

INTERNET

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