Tetrabutylphosphonium Bromide

• CAS: 3115-68-2
• Catalog Number: ACM3115682
• Category: Phosphonium Ionic Liquids
• Molecular Weight: 339.34
• Molecular Formula: C16H36BrP
• Description: Tetrabutylphosphonium bromide (TBPB) is a quaternary salt which can be used:; • As a medium to disperse ruthenium catalyst for the synthesis of ethylene glycol from synthesis gas via ruthenium melt catalysis.; • As a catalyst supported on silica or alumina for the halogen exchange reaction to synthesize alkyl bromide from alkyl chloride.; • To synthesize various ionic liquids on mixing with different proportions of 1,3-dimethylurea for capturing NO gas
• Synonyms: Tetra-n-butylphosphonium bromide;Phosphonium, tetrabutyl-, bromide;Phosphonium, tetrabutyl-, bromide (1:1)
• IUPAC Name: tetrabutylphosphanium;bromide
• SMILES: CCCC[P+](CCCC)(CCCC)CCCC.[Br-]
• InChI: 1S/C16H36P.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
• InChI Key: RKHXQBLJXBGEKF-UHFFFAOYSA-M
• Melting Point: 104 °C
• Appearance: White to Almost white powder to crystal
• Application: Metal Plating, Electropolishing, Metal Reprocessing, Phase transfer media, Batteries Fuel Cells, Nanomaterials, Industrial Solvents, Nuclear Fuel Red Waste, Enzymatic Catalysis, Lubricants Heat Transfer and Solar Energy Conversion.
• Storage: Store under inert gas
• Active Content: 95%
• Chemical Formula: P4,4,4,4Br
• Complexity: 116
• Condition To Avoid: Light Sensitive,Hygroscopic
• Covalently-Bonded Unit Count: 2
• EC Number: 221-487-8
• Exact Mass: 338.174g/mol
• Hazard Statements: H310 : Fatal in contact with skin.H302 : Harmful if swallowed.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 1
• Heavy Atom Count: 18
• MDL Number: MFCD00011853
• Monoisotopic Mass: 338.174g/mol
• NSC Number: 41942
• Physical Description: Liquid
• Physical State: Solid
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P262 : Do not get in eyes, on skin, or on clothing.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ 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.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.P302 + P350 + P310 : IF ON SKIN: Gently wash with plenty of soap and water. Immediately call a POISON CENTER or doctor/ physician.P405 : Store locked up.
• Rotatable Bond Count: 12
• Signal Word: Danger
• Solubility In Water: Soluble
• Specific Gravity: 1.04
• Topological Polar Surface Area: 0A^2
• UNII: 2953275L2K

Custom Q&A

What is the molecular formula of Tetrabutylphosphonium Bromide?

The molecular formula of Tetrabutylphosphonium Bromide is C16H36BrP.

What is the molecular weight of Tetrabutylphosphonium Bromide?

The molecular weight of Tetrabutylphosphonium Bromide is 339.33 g/mol.

What are some synonyms for Tetrabutylphosphonium Bromide?

Some synonyms for Tetrabutylphosphonium Bromide include Tetra-N-butylphosphonium bromide and Phosphonium, tetrabutyl-, bromide.

What is the IUPAC Name of Tetrabutylphosphonium Bromide?

The IUPAC Name of Tetrabutylphosphonium Bromide is tetrabutylphosphanium;bromide.

What is the InChIKey of Tetrabutylphosphonium Bromide?

The InChIKey of Tetrabutylphosphonium Bromide is RKHXQBLJXBGEKF-UHFFFAOYSA-M.

What is the Canonical SMILES representation of Tetrabutylphosphonium Bromide?

The Canonical SMILES representation of Tetrabutylphosphonium Bromide is CCCC[P+](CCCC)(CCCC)CCCC.[Br-].

What is the CAS number of Tetrabutylphosphonium Bromide?

The CAS number of Tetrabutylphosphonium Bromide is 3115-68-2.

How many hydrogen bond donor counts does Tetrabutylphosphonium Bromide have?

Tetrabutylphosphonium Bromide has 0 hydrogen bond donor counts.

What is the rotatable bond count of Tetrabutylphosphonium Bromide?

Tetrabutylphosphonium Bromide has 12 rotatable bond counts.

What is the heavy atom count of Tetrabutylphosphonium Bromide?

The heavy atom count of Tetrabutylphosphonium Bromide is 18.

Synthetic Use

Upstream Synthesis Route 1

• 109-65-9
• 998-40-3

• 3115-68-2

Reference: [1]Grayson,M.; Keough,P.T.
[Journal of the American Chemical Society, 1960, vol. 82, p. 3919 - 3924]
Tsentovskii,V.M. et al.
[Journal of general chemistry of the USSR, 1971, vol. 41, p. 1667 - 1669][Zhurnal Obshchei Khimii, 1971, vol. 41, p. 1659 - 1662]
Lehmkuhl,H. et al.
[Journal of Organometallic Chemistry, 1973, vol. 56, p. 41 - 52]
[2]Vincze, L.; Papp, S.
[Acta Chimica Academiae Scientiarum Hungaricae, 1982, vol. 110, # 2, p. 153 - 162]
[3]Mondal, Sujit; Mandal, Tanmay; Sharma, Meeta; Kumar, Ravindra; Arora, Ajay K.; Bansal, Veena; Christopher; Kapur
[Tetrahedron Letters, 2017, vol. 58, # 25, p. 2460 - 2464]
[4]Rauber, Daniel; Zhang, Peng; Huch, Volker; Kraus, Tobias; Hempelmann, Rolf
[Physical Chemistry Chemical Physics, 2017, vol. 19, # 40, p. 27251 - 27258]

Downstream Synthesis Route 1

• 611-06-3
• 3115-68-2

• 446-35-5

Reference: [1] Patent: US5502260, 1996, A,

Downstream Synthesis Route 2

• 89-69-0
• 3115-68-2

• 1481-68-1

Reference: [1] Patent: US5502260, 1996, A,

Downstream Synthesis Route 3

• 393-79-3
• 3115-68-2

• 771-69-7

Reference: [1] Patent: US5502260, 1996, A,

Downstream Synthesis Route 4

• 375-72-4
• 3115-68-2

• 220689-12-3

Reference: [1]Berecz; Reiter
[Journal of Heterocyclic Chemistry, 2001, vol. 38, # 1, p. 237 - 252]

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