Tetrabutylammonium p-Toluenesulfonate

• CAS: 7182-86-7
• Catalog Number: ACM7182867
• Category: Ammonium Ionic Liquids
• Molecular Weight: 413.66
• Molecular Formula: C23H43NO3S
• Description: Tetrabutylammonium p-toluenesulfonate (TBAOTs) can be used as:; • A phase transfer catalyst (PTC) in SN2 fluorinations.; • An electrolyte in the preparation of conducting polymer polypyrrole (PPy) by electrochemical polymerization technique.
• Synonyms: Tetrabutylammonium, salt with 4-methylbenzenesulphonic acid (1:1); tetrabutylammonium toluene-4-sulfonate; DTXSID80222102; EINECS 230-548-8; SCHEMBL157620; C23H43NO3S; tetrabutylammonium 4-methylbenzenesulfonate; C-36749; MFCD00043227; 7182-86-7
• IUPAC Name: 4-methylbenzenesulfonate;tetrabutylazanium
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• InChI: 1S/C16H36N.C7H8O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChI Key: REAVCZWUMGIGSW-UHFFFAOYSA-M
• Melting Point: 69 °C
• Solubility: soluble in Methanol
• Appearance: White to Light yellow powder to crystal
• Storage: Store under inert gas
• Complexity: 309
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 2
• EC Number: 230-548-8
• Exact Mass: 413.296g/mol
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 3
• Heavy Atom Count: 28
• MDL Number: MFCD00043227
• Monoisotopic Mass: 413.296g/mol
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Refractive Index: 1.42
• Rotatable Bond Count: 12
• Signal Word: Warning
• Specific Gravity: 1.41
• Topological Polar Surface Area: 65.6A^2

Custom Q&A

What is the molecular formula of Tetrabutylammonium p-Toluenesulfonate?

The molecular formula of Tetrabutylammonium p-Toluenesulfonate is C23H43NO3S.

What is the molecular weight of Tetrabutylammonium p-Toluenesulfonate?

The molecular weight of Tetrabutylammonium p-Toluenesulfonate is 413.7 g/mol.

What are the synonyms for Tetrabutylammonium p-Toluenesulfonate?

Some synonyms for Tetrabutylammonium p-Toluenesulfonate include TETRABUTYLAMMONIUM 4-TOLUENESULFATE and tetrabutylazanium.

When was Tetrabutylammonium p-Toluenesulfonate first created according to the reference?

Tetrabutylammonium p-Toluenesulfonate was first created on October 26, 2006.

What is the InChIKey for Tetrabutylammonium p-Toluenesulfonate?

The InChIKey for Tetrabutylammonium p-Toluenesulfonate is REAVCZWUMGIGSW-UHFFFAOYSA-M.

How many hydrogen bond acceptor count does Tetrabutylammonium p-Toluenesulfonate have?

Tetrabutylammonium p-Toluenesulfonate has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of Tetrabutylammonium p-Toluenesulfonate?

The topological polar surface area of Tetrabutylammonium p-Toluenesulfonate is 65.6 2.

How many rotatable bond counts does Tetrabutylammonium p-Toluenesulfonate have?

Tetrabutylammonium p-Toluenesulfonate has 12 rotatable bond counts.

What is the complexity value of Tetrabutylammonium p-Toluenesulfonate?

The complexity value of Tetrabutylammonium p-Toluenesulfonate is 309.

Is the compound of Tetrabutylammonium p-Toluenesulfonate canonicalized?

Yes, the compound of Tetrabutylammonium p-Toluenesulfonate is canonicalized.

Synthetic Use

Downstream Synthesis Route 1

• 74-85-1
• 7182-86-7

• 80-41-1
• 107-06-2

Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 205 - 213

Downstream Synthesis Route 2

• 75-21-8
• 7182-86-7

• 42772-85-0
• 667-32-3

Reference: [1]Journal of Organic Chemistry USSR (English Translation),1987,vol. 23,p. 1264 - 1279
Zhurnal Organicheskoi Khimii,1987,vol. 23,p. 1402 - 1419

Downstream Synthesis Route 3

• 75-21-8
• 7182-86-7

• 113391-97-2

Reference: [1]Zefirov, N. S.; Kirin, V. N.; Yur'eva, N. M.; Zhdankin, V. V.; Kozmin, A. S.
[Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 7, p. 1264 - 1279][Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 7, p. 1402 - 1419]

Downstream Synthesis Route 4

• 100-42-5
• 7182-86-7

• 1074-11-9
• 90352-14-0

Reference: [1]Zefirov, N. S.; Koz'min, A. S.; Dan'kov, Yu. V.; Zhdankin, V. V.; Kirin, V. N.
[Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 205 - 213][Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 2, p. 233 - 242]
[2]Zefirov, N. S.; Koz'min, A. S.; Dan'kov, Yu. V.; Zhdankin, V. V.; Kirin, V. N.
[Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 205 - 213][Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 2, p. 233 - 242]

* For details of the synthesis route, please refer to the original source to ensure accuracy.