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54314-85-1 molecular structure
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[3-(benzyloxy)propyl]triphenylphosphanium bromide

ChemBase ID: 146439
Molecular Formular: C28H28BrOP
Molecular Mass: 491.399081
Monoisotopic Mass: 490.10611415
SMILES and InChIs

SMILES:
c1ccc(cc1)COCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Canonical SMILES:
c1ccc(cc1)COCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C28H28OP.BrH/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28;/h1-12,14-21H,13,22-24H2;1H/q+1;/p-1
InChIKey:
DWYCJWXMZGVGJV-UHFFFAOYSA-M

Cite this record

CBID:146439 http://www.chembase.cn/molecule-146439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(benzyloxy)propyl]triphenylphosphanium bromide
IUPAC Traditional name
[3-(benzyloxy)propyl]triphenylphosphanium bromide
Synonyms
(3-Benzyloxypropyl)triphenylphosphonium bromide
(3-苄氧基丙基)三苯基溴化鏻
CAS Number
54314-85-1
MDL Number
MFCD00191781
PubChem SID
24864267
162240635
PubChem CID
10929077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
389196 external link Add to cart Please log in.
Data Source Data ID
PubChem 10929077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.365248  LogD (pH = 7.4) 6.365248 
Log P 6.365248  Molar Refractivity 127.7427 cm3
Polarizability 50.24562 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-154 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5CH2O(CH2)3P(C6H5)3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 389196 external link
Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Spirocyclohexadienones via Pd-catalyzed intramolecular ipso-Friedel-Crafts allylic alkylation1
• Inhibitors of heat shock protein (Hsp90) as antitumor agents2
• Carpanone-like molecules via an oxidative coupling/Diels-Alder cycloaddition sequence3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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