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2236-01-3 molecular structure
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(2-oxopropyl)triphenylphosphanium bromide

ChemBase ID: 74879
Molecular Formular: C21H20BrOP
Molecular Mass: 399.260661
Monoisotopic Mass: 398.04351389
SMILES and InChIs

SMILES:
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)C.[Br-]
Canonical SMILES:
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKey:
KZBWHCFTAAHIJJ-UHFFFAOYSA-M

Cite this record

CBID:74879 http://www.chembase.cn/molecule-74879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-oxopropyl)triphenylphosphanium bromide
IUPAC Traditional name
(2-oxopropyl)triphenylphosphanium bromide
Synonyms
(2-Oxopropyl)triphenylphosphonium bromide
Acetonyltriphenylphosphonium bromide
丙酮基三苯基溴化膦
CAS Number
2236-01-3
EC Number
218-796-5
MDL Number
MFCD00051863
Beilstein Number
3802148
PubChem SID
162039797
PubChem CID
638158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 638158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.218384  H Acceptors
H Donor LogD (pH = 5.5) 4.2278438 
LogD (pH = 7.4) 4.2278438  Log P 4.2278438 
Molar Refractivity 96.9553 cm3 Polarizability 38.132767 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
226-227°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant/Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wittig intermediate for formation of methyl alkenyl ketones. Efficient catalyst for protection and deprotection of alcohols, e.g. THP ethers are formed rapidly in DCM and cleaved in MeOH: Tetrahedron Lett., 40, 2389 (1999). Reagent for the acylation of alcohols, phenols, thiols and amines, and for 1,1-diacylation of alkdehydes under solvent-free conditions: Eur. J. Org. Chem., 2782 (2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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