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62942-43-2 molecular structure
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(2-oxoethyl)triphenylphosphanium chloride

ChemBase ID: 152270
Molecular Formular: C20H18ClOP
Molecular Mass: 340.783081
Monoisotopic Mass: 340.07837951
SMILES and InChIs

SMILES:
c1ccc(cc1)[P+](CC=O)(c1ccccc1)c1ccccc1.[Cl-]
Canonical SMILES:
O=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1S/C20H18OP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-16H,17H2;1H/q+1;/p-1
InChIKey:
RVEJRPJGKXTQIF-UHFFFAOYSA-M

Cite this record

CBID:152270 http://www.chembase.cn/molecule-152270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-oxoethyl)triphenylphosphanium chloride
IUPAC Traditional name
(2-oxoethyl)triphenylphosphanium chloride
Synonyms
2-Oxoethyltriphenylphosphonium chloride
(Formylmethyl)triphenylphosphonium chloride
2-Oxoethyltriphenylphosphomium chloride
(Formylmethyl)triphenylphosphonium chloride
2-氧乙基三苯基氯化磷
(甲酰甲基)三苯基氯化磷
(甲酰基甲基)三苯基氯化鏻
CAS Number
62942-43-2
EC Number
263-767-2
MDL Number
MFCD00012003
Beilstein Number
4060813
PubChem SID
24871339
162246415
PubChem CID
2733863

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.874743  H Acceptors
H Donor LogD (pH = 5.5) 3.739602 
LogD (pH = 7.4) 3.739602  Log P 3.739602 
Molar Refractivity 92.4788 cm3 Polarizability 36.28601 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209-212 °C (dec.)(lit.) expand Show data source
ca 210°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (AT) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
HCOCH2P(Cl)(C6H5)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47718 external link
Packaging
10 g in glass bottle
Application
Reactant for:
• Hydroazidation reactions in preparation of a-azido alcohols1
• Preparation of prodrug (2-hydroxyamino-vinyl)-triphenyl-phosphonium (HVTP) inhibitor of peroxidase activity and apoptosis2
• Intramolecular [4 + 3] cycloaddition reactions3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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