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13028-71-2 molecular structure
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triethyl(hexyl)azanium bromide

ChemBase ID: 147324
Molecular Formular: C12H28BrN
Molecular Mass: 266.26142
Monoisotopic Mass: 265.1405119
SMILES and InChIs

SMILES:
CCCCCC[N+](CC)(CC)CC.[Br-]
Canonical SMILES:
CCCCCC[N+](CC)(CC)CC.[Br-]
InChI:
InChI=1S/C12H28N.BrH/c1-5-9-10-11-12-13(6-2,7-3)8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKey:
NAWZSHBMUXXTGV-UHFFFAOYSA-M

Cite this record

CBID:147324 http://www.chembase.cn/molecule-147324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triethyl(hexyl)azanium bromide
IUPAC Traditional name
triethyl(hexyl)azanium bromide
Synonyms
Hexyltriethylammonium bromide
Triethylhexylammonium bromide
己基三乙基溴化铵
三乙基己基溴化铵
CAS Number
13028-71-2
MDL Number
MFCD00134532
PubChem SID
162241514
24863773
PubChem CID
10825627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
380830 external link Add to cart Please log in.
Data Source Data ID
PubChem 10825627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.68870693  LogD (pH = 7.4) -0.68870693 
Log P -0.68870693  Molar Refractivity 73.2231 cm3
Polarizability 24.346558 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-117 °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
26-37/39 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
99% expand Show data source
Linear Formula
CH3(CH2)5N(C2H5)3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 380830 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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