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7301-93-1 molecular structure
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(2-bromoethyl)triphenylphosphanium bromide

ChemBase ID: 295966
Molecular Formular: C20H19Br2P
Molecular Mass: 450.146621
Monoisotopic Mass: 447.95911124
SMILES and InChIs

SMILES:
c1ccc(cc1)[P+](CCBr)(c1ccccc1)c1ccccc1.[Br-]
Canonical SMILES:
BrCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C20H19BrP.BrH/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;/h1-15H,16-17H2;1H/q+1;/p-1
InChIKey:
ZHLVWYZWQPNQDQ-UHFFFAOYSA-M

Cite this record

CBID:295966 http://www.chembase.cn/molecule-295966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromoethyl)triphenylphosphanium bromide
IUPAC Traditional name
(2-bromoethyl)triphenylphosphanium bromide
Synonyms
(2-Bromoethyl)triphenylphosphonium bromide
(2-溴甲基)三苯基溴化膦
CAS Number
7301-93-1
MDL Number
MFCD04039352
PubChem SID
180681497
PubChem CID
22210408

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 22210408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3218684  LogD (pH = 7.4) 5.3218684 
Log P 5.3218684  Molar Refractivity 99.702 cm3
Polarizability 38.69706 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-189°C expand Show data source
Storage Warning
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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