Home > Compound List > Compound details
1643-19-2 molecular structure
click picture or here to close

tetrabutylazanium bromide

ChemBase ID: 70077
Molecular Formular: C16H36BrN
Molecular Mass: 322.36774
Monoisotopic Mass: 321.20311216
SMILES and InChIs

SMILES:
[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-]
Canonical SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChI:
InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKey:
JRMUNVKIHCOMHV-UHFFFAOYSA-M

Cite this record

CBID:70077 http://www.chembase.cn/molecule-70077.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrabutylazanium bromide
IUPAC Traditional name
tetrabutylammonium ion bromide
tetrabutylammonium bromide
Synonyms
Tetrabutylammonium bromide
Tetra-n-butylammonium bromide
TBAB
Tetrabutylammonium bromide solution
Tetrabutylammonium bromide
Aliquat® 100
Aliquat 100
Tetra-n-butylammonium bromide
Tetra-N-Butylammonium Bromide
Tetrabutylammonium bromide
四丁基溴化铵
四丁基溴化铵 溶液
四正丁基溴化铵
四丁基溴化铵
CAS Number
1643-19-2
EC Number
231-791-2
216-699-2
MDL Number
MFCD00011633
Beilstein Number
6882753
3570983
PubChem SID
24888772
24866693
24869946
24888786
24851583
162035802
PubChem CID
74236
CHEBI ID
51993
CHEMBL
60696
Chemspider ID
66843
Wikipedia Title
Tetra-n-butylammonium_bromide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3234289  LogD (pH = 7.4) 1.3234289 
Log P 1.3234289  Molar Refractivity 91.3961 cm3
Polarizability 31.734425 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble100 mg/mL, clear, colorless expand Show data source
ethanol: soluble50 mg/mL, clear, colorless to light yellow expand Show data source
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Apperance
White solid expand Show data source
Melting Point
101-105 °C expand Show data source
101-105°C expand Show data source
102-106 °C expand Show data source
102-106 °C(lit.) expand Show data source
103 °C expand Show data source
103-104°C expand Show data source
Boiling Point
102 °C expand Show data source
Density
1.039 g/mL at 25 °C expand Show data source
1.15 expand Show data source
Refractive Index
n20/D 1.422 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 Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
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
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
R20 R22 R36 R37 R38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-36/37-60 expand Show data source
S26 S36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Harmful expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves expand Show data source
Purity
>98% expand Show data source
≥98.0% expand Show data source
≥98.0% (AT) expand Show data source
≥99.0% expand Show data source
≥99.0% (AT) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Concentration
~50% in H2O expand Show data source
50 wt. % in H2O expand Show data source
Grade
ACS reagent expand Show data source
for electrochemical analysis expand Show data source
for ion pair chromatography expand Show data source
p.a. expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
Impurities
≤0.5% tributylamine expand Show data source
≤0.5% tributylamine hydrobromide expand Show data source
Quality Level
PREMIUM expand Show data source
Quality
ampule expand Show data source
λ
10 % in H2O expand Show data source
in concentrate expand Show data source
Linear Formula
(CH3CH2CH2CH2)4N(Br) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152101 external link
Purity: >98% Phase transfer catalyst C16H36NBr MW 322.4
Sigma Aldrich - 81789 external link
Legal Information
Aliquat is a registered trademark of BASF
Sigma Aldrich - 426288 external link
Packaging
100 g in poly bottle
25 g in glass bottle
Sigma Aldrich - 86846 external link
Packaging
concentrate in ampules for 6x1 l 0.005 M ready-to-use solution
Sigma Aldrich - 462144 external link
Packaging
1 L in poly bottle
Sigma Aldrich - 86836 external link
General description
Visit our Sensor Applications portal to learn more.
Sigma Aldrich - 193119 external link
Packaging
25, 100, 500 g in poly bottle
5 kg in fiber drum
5 kg, 25 kg packaged in open-head fiber drums; 25 g, 100 g, 500 g packaged in poly bottles
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Phase-transfer catalyst of wide application. Some illustrative examples are given below. See also Appendix 2.
  • • ?-Lactones are formed by the cyclization of ?-bromoacids under phase-transfer conditions: Chem. Pharm. Bull., 29, 1063 (1981).
  • • An improved procedure for the Curtius rearrangement involves reaction of acid chlorides with azide ion under phase-transfer conditions: Synthesis, 38 (1983).
  • • Aromatic carboxamides undergo N-alkylation with alkyl halides using KOH under solvent-free conditions: Synth. Commun., 22, 1661 (1992).
  • • K salts of ω-bromocarboxylic acids can be cyclized to lactones under effectively "high-dilution" conditions by extracting into toluene in the presence of a small amount of catalyst. The 16-membered ring lactone was formed in 92% yield: J. Org. Chem., 48, 1533 (1983).
  • • Primary alkyl chlorides can be converted to alcohols in excellent yield by phase-transfer reaction with sodium formate and hydrolysis of the resulting formate esters: Synthesis, 763 (1986).
  • • Has been used as an "ionic liquid" in the regioselective O-alkylation of ambident nucleophiles: Tetrahedron Lett., 33, 4435 (1992). A method is described whereby the "solvent" can be recovered quantitatively. A semi-molten mixture with KF or CsF has been found to be an effective system for fluorodehalogenation of, e.g., benzyl bromide: J. Fluorine Chem., 73, 185 (1995).
  • • Effective catalyst for amination reactions of alkyl or activated aryl halides, by increasing the solubility of ammonia in organic media: J. Chem. Soc., Chem. Commun., 267 (1987).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle