Home >> Chemicals Listing >> hot product list by T  

Tetrabutylphosphonium bromide (3115-68-2)

Identification
Name:Tetrabutylphosphonium bromide
Synonyms:Tetra-n-butylphosphonium bromide; Tetranbutylphosphoniumbromidewhitextl; Bromo(tetrabutyl)phosphorane; Phosphonium, tetrabutyl-, bromide; Phosphonium,tetrabutyl-,bromide; px4b; Tertabutylphosphoriun bromide; tetrabutyl-phosphoniubromide
CAS:3115-68-2
EINECS: 221-487-8
Molecular Formula: C16H36P?Br
Molecular Weight: 339.34
InChI: InChI=1/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
Molecular Structure: (C16H36P?Br) Tetra-n-butylphosphonium bromide; Tetranbutylphosphoniumbromidewhitextl; Bromo(tetrabutyl)phosphoran...
Properties
Transport:UN 3464
Density:g/cm3
Stability:Stable under normal temperatures and pressures.
Water Solubility:ca 70 g/100 mL
Solubility:Soluble
Appearance:clear to yellowish liquid
Specification:

The IUPAC name of Tetrabutylphosphonium bromide is tetrabutylphosphanium bromide. With the CAS registry number 3115-68-2, it is also named as Phosphonium, tetrabutyl-, bromide. The product's categories are Phosphonium Salts; Quaternary phosphonium salts; Ammonium, Phosphonium, Sulfonium Salts (Ionic Liquids); Ionic Liquids; Phosphonium Compounds; Synthetic Organic Chemistry; Phosphonium Salts; Greener Alternatives: Catalysis; Phase Transfer Catalysts, and the other registry number is 34283-24-4. Besides, it is white to cream crystalline powder, which should be closed in a cool and dry place. In addition, it is soluble in methanol, acetone, toluene.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 1; (3)Rotatable Bond Count: 12; (4)Exact Mass: 338.1738; (5)MonoIsotopic Mass: 338.1738; (6)Topological Polar Surface Area: 0; (7)Heavy Atom Count: 18; (8)Formal Charge: 0; (9)Complexity: 116; (10)Melting point: 99-104 °C; (11)Flash point: 290 °C; (12)Water solubility: 70 g/100 mL; (13)EINECS: 221-487-8.

Uses of Tetrabutylphosphonium bromide: it can react with 2-Methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-one to get Tetrabutyl-phosphonium; 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate.



This reaction needs aq. NaOH and CHCl3 at temperature of 20 °C for 5 min. The yield is 93 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed and toxic in contact with skin. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. After contact with skin, wash immediately with plenty of soap-suds. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:[Br-].CCCC[P+](CCCC)(CCCC)CCCC
(2)InChI:InChI=1/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
(3)InChIKey:RKHXQBLJXBGEKF-REWHXWOFAQ
(4)Std. InChI: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
(5)Std. InChIKey:RKHXQBLJXBGEKF-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03131,
rabbit LD50 skin 197mg/kg (197mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0535940,
rat LC50 inhalation > 3mg/m3/1H (3mg/m3)   Toxicology. Vol. 24, Pg. 245, 1982.
rat LD50 oral 420mg/kg (420mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0535942,

Report:

The IUPAC name of Tetrabutylphosphonium bromide is tetrabutylphosphanium bromide. With the CAS registry number 3115-68-2, it is also named as Phosphonium, tetrabutyl-, bromide. The product's categories are Phosphonium Salts; Quaternary phosphonium salts; Ammonium, Phosphonium, Sulfonium Salts (Ionic Liquids); Ionic Liquids; Phosphonium Compounds; Synthetic Organic Chemistry; Phosphonium Salts; Greener Alternatives: Catalysis; Phase Transfer Catalysts, and the other registry number is 34283-24-4. Besides, it is white to cream crystalline powder, which should be closed in a cool and dry place. In addition, it is soluble in methanol, acetone, toluene.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 1; (3)Rotatable Bond Count: 12; (4)Exact Mass: 338.1738; (5)MonoIsotopic Mass: 338.1738; (6)Topological Polar Surface Area: 0; (7)Heavy Atom Count: 18; (8)Formal Charge: 0; (9)Complexity: 116; (10)Melting point: 99-104 °C; (11)Flash point: 290 °C; (12)Water solubility: 70 g/100 mL; (13)EINECS: 221-487-8.

Uses of Tetrabutylphosphonium bromide: it can react with 2-Methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-one to get Tetrabutyl-phosphonium; 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate.



This reaction needs aq. NaOH and CHCl3 at temperature of 20 °C for 5 min. The yield is 93 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed and toxic in contact with skin. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. After contact with skin, wash immediately with plenty of soap-suds. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:[Br-].CCCC[P+](CCCC)(CCCC)CCCC
(2)InChI:InChI=1/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
(3)InChIKey:RKHXQBLJXBGEKF-REWHXWOFAQ
(4)Std. InChI: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
(5)Std. InChIKey:RKHXQBLJXBGEKF-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03131,
rabbit LD50 skin 197mg/kg (197mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0535940,
rat LC50 inhalation > 3mg/m3/1H (3mg/m3)   Toxicology. Vol. 24, Pg. 245, 1982.
rat LD50 oral 420mg/kg (420mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0535942,

Packinggroup: II
HS Code: 29310095
Storage Temperature: Keep containers tightly closed. Store protected from moisture. Store in a cool, dry area away from incompatible substances.
Sensitive: Hygroscopic
Safety Data
Hazard Symbols T:Toxic Xn:Harmful