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866-97-7 molecular structure
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tetrapentylazanium bromide

ChemBase ID: 145782
Molecular Formular: C20H44BrN
Molecular Mass: 378.47406
Monoisotopic Mass: 377.26571241
SMILES and InChIs

SMILES:
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
Canonical SMILES:
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
InChI:
InChI=1S/C20H44N.BrH/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKey:
SPALIFXDWQTXKS-UHFFFAOYSA-M

Cite this record

CBID:145782 http://www.chembase.cn/molecule-145782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrapentylazanium bromide
IUPAC Traditional name
tetrapentylammonium bromide
Synonyms
Tetrapentylammonium bromide
四戊基溴化铵
CAS Number
866-97-7
EC Number
212-756-0
MDL Number
MFCD00011856
Beilstein Number
3658171
PubChem SID
24889033
24889031
24854524
162239984
PubChem CID
70086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1017036  LogD (pH = 7.4) 3.1017036 
Log P 3.1017036  Molar Refractivity 109.8001 cm3
Polarizability 39.122406 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 16  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-101 °C(lit.) expand Show data source
99-102 °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
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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
≥99.0% (AT) expand Show data source
Grade
for ion pair chromatography expand Show data source
purum 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)4]4N(Br) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 241970 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 87997 external link
Other Notes
Additive used in ion-pair chromatography1; Induces longer retention times than does the tetrabutyl homologue2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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