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50479-11-3 molecular structure
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(4-ethoxy-4-oxobutyl)triphenylphosphanium bromide

ChemBase ID: 74866
Molecular Formular: C24H26BrO2P
Molecular Mass: 457.339801
Monoisotopic Mass: 456.0853787
SMILES and InChIs

SMILES:
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCC(=O)OCC.[Br-]
Canonical SMILES:
CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
InChIKey:
JPZMNVPVVYVXAD-UHFFFAOYSA-M

Cite this record

CBID:74866 http://www.chembase.cn/molecule-74866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-ethoxy-4-oxobutyl)triphenylphosphanium bromide
IUPAC Traditional name
(4-ethoxy-4-oxobutyl)triphenylphosphanium bromide
Synonyms
[4-Ethoxy-4-oxo(but-1-yl)]tris(phenyl)phosphonium bromide
[3-(Ethoxycarbonyl)prop-1-yl]tris(phenyl)phosphonium bromide
NSC 269919
[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide
[3-(乙氧羰基)丙基]三苯基溴化膦
CAS Number
50479-11-3
MDL Number
MFCD00274610
PubChem SID
24861713
162039784
PubChem CID
2773643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.13415  LogD (pH = 7.4) 5.13415 
Log P 5.13415  Molar Refractivity 112.2779 cm3
Polarizability 44.326046 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)
Melting Point
165-167 °C(lit.) expand Show data source
165-167°C expand Show data source
Storage Warning
Harmful/Irritant/Hygroscopic/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Linear Formula
C2H5O2C(CH2)3P(C6H5)3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 349852 external link
Packaging
25 g in glass bottle
Application
Reactant for:
• Asymmetric synthesis of antihypercholesterolemic ezetimibe via Wittig reaction1
• Wittig reactions2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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