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1449-46-3 molecular structure
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benzyltriphenylphosphanium bromide

ChemBase ID: 145300
Molecular Formular: C25H22BrP
Molecular Mass: 433.319941
Monoisotopic Mass: 432.06424933
SMILES and InChIs

SMILES:
c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Canonical SMILES:
c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C25H22P.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
InChIKey:
WTEPWWCRWNCUNA-UHFFFAOYSA-M

Cite this record

CBID:145300 http://www.chembase.cn/molecule-145300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyltriphenylphosphanium bromide
IUPAC Traditional name
benzyltriphenylphosphanium bromide
Synonyms
(Phenylmethyl)triphenylphosphonium bromide
Bromo(benzyl)triphenylphosphorane
NSC 54813
Benzyltriphenylphosphonium bromide
苄基三苯基溴化膦
苄基三苯基膦溴化物
CAS Number
1449-46-3
EC Number
215-908-4
MDL Number
MFCD00031707
Beilstein Number
3599867
PubChem SID
162239507
24866908
PubChem CID
2734970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.877207  H Acceptors
H Donor LogD (pH = 5.5) 6.352264 
LogD (pH = 7.4) 6.352264  Log P 6.352264 
Molar Refractivity 111.8338 cm3 Polarizability 44.074738 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
293-298°C expand Show data source
295-298 °C(lit.) expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3464 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (AT) expand Show data source
96% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2P(Br)(C6H5)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 430056 external link
Packaging
50, 250 g in glass bottle
Application
Reactant for:
• Stereoselective azidolysis of vinyl epoxides1
• Enantioselective aziridination and Friedel-Crafts cyclization for asymmetric synthesis of dihydrexidine2
• Biomimetic iron(III) mediated oxidative dimerization for synthesis of benzoquinone parvistemin A3
• Enantioselective sytnhesis of syn-diarylheptanoids from D-glucose4
• Preparation of β-amyloid plaque ligands5
• Decarboxylative cyclopropanation6
Sigma Aldrich - 13999 external link
Application
Reactant for:
• Stereoselective azidolysis of vinyl epoxides1
• Enantioselective aziridination and Friedel-Crafts cyclization for asymmetric synthesis of dihydrexidine2
• Biomimetic iron(III) mediated oxidative dimerization for synthesis of benzoquinone parvistemin A3
• Enantioselective sytnhesis of syn-diarylheptanoids from D-glucose4
• Preparation of β-amyloid plaque ligands5
• Decarboxylative cyclopropanation6

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wittig reaction of benzylic phosphonium salts with aromatic aldehydes using solid KOH + 18-crown-6 leads to (Z)-stilbenes with good stereoselectivity: Tetrahedron Lett., 37, 4225 (1996). See Appendix 1.
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PATENTS

PATENTS

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INTERNET

INTERNET

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