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14866-33-2 molecular structure
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tetraoctylazanium bromide

ChemBase ID: 89188
Molecular Formular: C32H68BrN
Molecular Mass: 546.79302
Monoisotopic Mass: 545.45351318
SMILES and InChIs

SMILES:
[N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
Canonical SMILES:
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChI:
InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKey:
QBVXKDJEZKEASM-UHFFFAOYSA-M

Cite this record

CBID:89188 http://www.chembase.cn/molecule-89188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraoctylazanium bromide
IUPAC Traditional name
tetraoctylazanium bromide
Synonyms
Tetraoctyl ammonium bromide
Tetra-n-octylammonium bromide
Tetraoctylammonium bromide
Tetraoctylammonium bromide
四正辛基溴化铵
四辛基溴化铵
CAS Number
14866-33-2
EC Number
238-936-9
MDL Number
MFCD00011863
Beilstein Number
4169176
PubChem SID
24889030
162076071
24857704
24889029
PubChem CID
2734117
Chemspider ID
2015873
Wikipedia Title
Tetraoctylammonium_bromide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.436527  LogD (pH = 7.4) 8.436527 
Log P 8.436527  Molar Refractivity 165.0121 cm3
Polarizability 61.286617 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-99°C expand Show data source
95-98 °C expand Show data source
95-98 °C(lit.) expand Show data source
96-99 °C expand Show data source
98-100 °C expand Show data source
Absorption Wavelength
λ: 240 nm Amax: 0.04 expand Show data source
λ: 250 nm Amax: 0.03 expand Show data source
λ: 260 nm Amax: 0.02 expand Show data source
λ: 500 nm Amax: 0.02 expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
≥99.0% (AT) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
for ion pair chromatography expand Show data source
purum expand Show data source
Selectophore™ expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
λ
10 % in methanol expand Show data source
Linear Formula
[CH3(CH2)7]4N(Br) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 294136 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 88000 external link
Other Notes
PTC catalyst for preparing alkynes from dichlorides or chloroalkenes1
Sigma Aldrich - 87994 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • This highly lipophilic phase-transfer catalyst (see Appendix 2) is effective even at small catalyst ratios. For example, in the presence of powdered KOH, promotes the debromination of vic-dibromides to alkynes: Tetrahedron, 37, 1653 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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