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35000-37-4 molecular structure
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[2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride

ChemBase ID: 152803
Molecular Formular: C24H26ClO2P
Molecular Mass: 412.888801
Monoisotopic Mass: 412.13589438
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Canonical SMILES:
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)(C)C.[Cl-]
InChI:
InChI=1S/C24H26O2P.ClH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKey:
PWEGQXPODNSKMU-UHFFFAOYSA-M

Cite this record

CBID:152803 http://www.chembase.cn/molecule-152803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride
IUPAC Traditional name
[2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride
Synonyms
Carbo-tert-butoxymethyl triphenylphosphonium chloride
(tert-Butoxycarbonylmethyl)triphenylphosphonium chloride
(叔丁氧基羰基甲基)氯化三苯基磷98+%
(叔丁氧基羰基甲基)氯化三苯基磷
CAS Number
35000-37-4
MDL Number
MFCD00043160
Beilstein Number
4116684
PubChem SID
162246946
24852241
PubChem CID
16211488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.997911  H Acceptors
H Donor LogD (pH = 5.5) 5.098072 
LogD (pH = 7.4) 5.098072  Log P 5.098072 
Molar Refractivity 111.9789 cm3 Polarizability 44.324696 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
ca 190°C dec. 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
26-37 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
P280G-P305+P351+P338-P337+P313-P405-P403+P233-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
98+% expand Show data source
Linear Formula
(CH3)3COCOCH2P+(C6H5)3Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 20423 external link
Other Notes
Reagent for Wittig-reactions 3,4; Synthesis of α-diazophosphonium salts5
Packaging
25 g in poly bottle
Application
Reactant for:
• Stereoselective preparation of (arylamino)quinazoline derivatives bearing tethered acrylamide moieties as inhibitors of epidermal growth factor receptor and histone deacetylase1
• Thermal decomposition reactions2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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