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1034-39-5 molecular structure
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bromotriphenylphosphanium bromide

ChemBase ID: 295211
Molecular Formular: C18H15Br2P
Molecular Mass: 422.093461
Monoisotopic Mass: 419.92781111
SMILES and InChIs

SMILES:
c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Br.[Br-]
Canonical SMILES:
Br[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C18H15BrP.BrH/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
InChIKey:
UWGULZXZFOYYJT-UHFFFAOYSA-M

Cite this record

CBID:295211 http://www.chembase.cn/molecule-295211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromotriphenylphosphanium bromide
IUPAC Traditional name
bromotriphenylphosphanium bromide
Synonyms
Dibromotriphenylphosphorane
Triphenylphosphine dibromide
二溴化三苯基膦
CAS Number
1034-39-5
EC Number
213-855-1
MDL Number
MFCD00000054
Beilstein Number
917652
PubChem SID
180680742
PubChem CID
10137025

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 10137025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.108826  LogD (pH = 7.4) 5.108826 
Log P 5.108826  Molar Refractivity 90.3581 cm3
Polarizability 35.064034 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
ca 260°C dec. expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • The reagent formed with DMSO at low temperatures provides an alternative to the Swern oxidation for selective conversion of alcohols to carbonyl compounds: Tetrahedron Lett., 43, 8355 (2002).
  • • Reagent for the conversion of alcohols and phenols to bromides in good yields: J. Org. Chem., 37, 626 (1972). Particularly useful for alcohols where sensitive functionality is present: J. Org. Chem., 49, 431 (1984); Synth. Commun., 22, 2945 (1992). Cleaves dialkyl ethers to the two alkyl bromides: J. Am. Chem. Soc., 86, 5037 (1964); J. Org. Chem., 37, 626 (1972).
  • • Reaction with amines gives iminophosphoranes, which have been used as a means of blocking an amino group to permit monoalkylation: Synthesis, 295 (1980). Iminophosphoranes also undergo a Wittig-like condensation with CO2 or CS2 to give the isocyanates or isothiocyanates respectively: Synthesis, 596 (1982):
  • • Ureas are dehydrated to carbodiimides: Liebigs Ann. Chem., 718, 24 (1968); Synthesis, 373 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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