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2378-86-1 molecular structure
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[(4-methylphenyl)methyl]triphenylphosphanium bromide

ChemBase ID: 301890
Molecular Formular: C26H24BrP
Molecular Mass: 447.346521
Monoisotopic Mass: 446.0798994
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Canonical SMILES:
Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKey:
CEEKCHGNKYVTTM-UHFFFAOYSA-M

Cite this record

CBID:301890 http://www.chembase.cn/molecule-301890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-methylphenyl)methyl]triphenylphosphanium bromide
IUPAC Traditional name
[(4-methylphenyl)methyl]triphenylphosphanium bromide
Synonyms
(4-Methylbenzyl)triphenylphosphonium bromide
(4-甲基苄基)三苯基溴化膦
CAS Number
2378-86-1
EC Number
219-159-4
MDL Number
MFCD00031580
Beilstein Number
3810292

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L01562 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.849228  H Acceptors
H Donor LogD (pH = 5.5) 6.8656855 
LogD (pH = 7.4) 6.8656855  Log P 6.8656855 
Molar Refractivity 116.875 cm3 Polarizability 45.838974 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
268-270°C 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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  • • Benzylic phosphonium salts undergo the Wittig reaction with aromatic aldehydes using solid KOH in the presence of 18-crown-6 to give (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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