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Tetrabutylammonium hydrogen sulfate structure
Tetrabutylammonium hydrogen sulfate structure

Tetrabutylammonium hydrogen sulfate

Iupac Name:hydrogen sulfate;tetrabutylazanium
CAS No.:32503-27-8
Molecular Weight:242.46374
Introduction: Displays antibacterial properties due to the presence of the quaternary amine and the counter ion. View more+
1. Names and Identifiers
1.1 Name
Tetrabutylammonium hydrogen sulfate
1.2 Synonyms

1-Butanaminium, N,N,N-tributyl-, sulfate (1:1) ammonium hydrog Ammonium, tetrabutyl-, sulfate (1:1) en suL fate IPC-TBA-HS TBAHS-MB Tetrabutylammonium bisulfate Tetrabutylammonium Hydrogen Sulfate [Reagent for Ion-Pair Chromatography] TETRABUTYLAMMONIUM HYDROGEN SULPHATE Tetrabutylammonium hydrosulfate Tetra-n-butylammonium hydrogen sulfate TETRA-N-BUTYLAMMONIUM HYDROGEN SULPHATE TETRA-N-BUTYLAMMONIUM HYDROGENSULFATE

1.3 CAS No.
32503-27-8
1.4 CID
94433
1.5 EINECS(EC#)
251-068-5
1.6 Molecular Formula
C16H37NO4S (isomer)
1.7 Inchi
InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
1.8 InChkey
SHFJWMWCIHQNCP-UHFFFAOYSA-M
1.9 Canonical Smiles
CCCC[N+](CCCC)(CCCC)CCCC.OS(=O)(=O)[O-]
1.10 Isomers Smiles
CCCC[N+](CCCC)(CCCC)CCCC.OS(=O)(=O)[O-]
2. Properties
3.1 Density
1.01
3.1 Melting point
168-172℃
3.1 Boiling point
°Cat760mmHg
3.1 Flash Point
°C
3.1 Precise Quality
339.24400
3.1 PSA
85.81000
3.1 logP
5.08900
3.1 Solubility
H2O: soluble10% (w/v), clear, colorless
3.2 Appearance
Clear liquid
3.3 Chemical Properties
white powder
3.4 Color/Form
White to beige
3.5 Odor
Amine like
3.6 PH
1-2 (100g/l, H2O, 20℃)
3.7 Water Solubility
soluble
3.8 Stability
Stable, but moisture sensitive. Incompatible with strong oxidizing agents.
3.9 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 Purification Methods
The sulfate crystallises from acetone. It has been used as a phase transfer catalyst. Tetrabutylammonium hydrogen sulfate Preparation Products And Raw materials Preparation Products
4.2 Storage
Hygroscopic. Ambient temperatures.
4.3 Usage
Displays antibacterial properties due to the presence of the quaternary amine and the counter ion.
4. Safety and Handling
5.1 Hazard Codes
Xn
5.1 Risk Statements
R22;R36/37/38
5.1 Safety Statements
S26;S37/39
5.1 RIDADR
200kgs
5.1 WGK Germany
3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 Usage
Phase transfer catalyst Tetra-n-butylammonium hydrogen sulfate shows antibacterial properties due to the presence of the quaternary amine and the counter ion. It serves as a phase-transfer catalyst, surface-active agent, solvent, intermediate, active ingredient for conditioners, antistatic agent, detergent sanitizers, softener for textiles and paper products, emulsifying agents and pigment dispersers. It is used as an efficient catalyst in the N-alkylation reactions of benzanilides, cyclization of beta-amino acids to beta-lactams, conversion of nitriles to amides, dehydrohalogenation of aryl 2-haloethyl ethers to give vinyl ethers and in the oxidation of alcohols.
8. Computational chemical data
  • Molecular Weight:242.46374g/mol
  • Molecular Formula:C16H37NO4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:339.24432984
  • Monoisotopic Mass:339.24432984
  • Complexity:192
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:85.8
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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