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51044-13-4 molecular structure
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[(4-bromophenyl)methyl]triphenylphosphanium bromide

ChemBase ID: 288213
Molecular Formular: C25H21Br2P
Molecular Mass: 512.216001
Monoisotopic Mass: 509.9747613
SMILES and InChIs

SMILES:
Brc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Canonical SMILES:
Brc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C25H21BrP.BrH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
InChIKey:
FQJYKXVQABPCRA-UHFFFAOYSA-M

Cite this record

CBID:288213 http://www.chembase.cn/molecule-288213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-bromophenyl)methyl]triphenylphosphanium bromide
IUPAC Traditional name
[(4-bromophenyl)methyl]triphenylphosphanium bromide
Synonyms
(4-Bromobenzyl)triphenylphosphonium bromide
(4-Bromobenzyl)triphenylphosphonium bromide
(4-溴苄基)三苯基溴化磷鎓
CAS Number
51044-13-4
MDL Number
MFCD00051922
Beilstein Number
4173386
PubChem SID
180673744
PubChem CID
2724858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.913346  H Acceptors
H Donor LogD (pH = 5.5) 7.1210165 
LogD (pH = 7.4) 7.1210165  Log P 7.1210165 
Molar Refractivity 119.4566 cm3 Polarizability 46.54559 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
270-273°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
95+% expand Show data source
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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