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15546-42-6 molecular structure
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triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide

ChemBase ID: 89797
Molecular Formular: C40H38Br2P2
Molecular Mass: 740.485242
Monoisotopic Mass: 738.08154848
SMILES and InChIs

SMILES:
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
Canonical SMILES:
C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChI:
InChI=1S/C40H38P2.2BrH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,19-20,33-34H2;2*1H/q+2;;/p-2
InChIKey:
WTFXVDWCEPLDDY-UHFFFAOYSA-L

Cite this record

CBID:89797 http://www.chembase.cn/molecule-89797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide
IUPAC Traditional name
triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide
Synonyms
Tetramethylenebis(triphenylphosphonium bromide)
1,4-Bis(triphenylphosphonio)butane dibromide
Tetramethylenebis(triphenylphosphonium bromide) 98+%
四亚甲基双(三苯基溴化磷鎓)
CAS Number
15546-42-6
EC Number
239-598-5
MDL Number
MFCD00031714
Beilstein Number
3872522
PubChem SID
162076653
PubChem CID
3084237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3084237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.66138  LogD (pH = 7.4) 9.66138 
Log P 9.66138  Molar Refractivity 181.9834 cm3
Polarizability 71.815025 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
292-293°C expand Show data source
292-293°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
26-36/37 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

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  • • Has found use in the synthesis of, e.g. squalene: Chem. Ind. (London), 1806 (1958), and in the conversion of ɑ-diketones to cyclohexa-1,3-dienes: Synthesis, 238 (1980).
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PATENTS

PATENTS

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INTERNET

INTERNET

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