CAS No.3115-68-2,Tetrabutylphosphonium bromide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3115-68-2
Name:	Tetrabutylphosphonium bromide
Article Data:	11

Formula:	C₁₆H₃₆BrP
Molecular Weight:	339.34
Synonyms:	Phosphonium,tetrabutyl-, bromide (8CI,9CI);Tetrabutylphosphonium bromide (6CI,7CI);Cyphos443W;NSC 41942;PX 4B;T 1124;TBP-BB;Tetra-n-butylphosphonium bromide;
EINECS:	221-487-8
Density:	1.8[at 20℃]
Melting Point:	99-104 ºC
Flash Point:	290 ºC
Solubility:	70 g/100 mL in water
Appearance:	white to cream crystalline powder
Hazard Symbols:	Xn,Xi,T
Risk Codes:	21/22-36/37/38-24-20/21/22
Safety:	26-37/39-45-36/37/39-28A-36
Transport Information:	UN 3464
PSA:	13.59000
LogP:	3.20840

Synthetic route

: 109-65-9
1-bromo-butane

: 3115-68-2
tetrabutyl phosphonium bromide

Conditions

Conditions	Yield
With samarium(III) chloride; phosphorous In acetonitrile at 50℃; electrosynthesis;	10%

: 109-65-9
1-bromo-butane

: 693-03-8
n-butyl magnesium bromide

: 3115-68-2
tetrabutyl phosphonium bromide

Conditions

Conditions	Yield
With P

: 109-65-9
1-bromo-butane

: 998-40-3
tributylphosphine

: 3115-68-2
tetrabutyl phosphonium bromide

: 3115-68-2
tetrabutyl phosphonium bromide

: tetrabutylphosphonium fluoride dihydrofluoride

Conditions

Conditions	Yield
With potassium hydrogen bifluoride In dichloromethane for 0.5h; Ambient temperature;	100%

: 3115-68-2
tetrabutyl phosphonium bromide

: tetra-n-butylphosphonium tetrafluoroborate

Conditions

Conditions	Yield
With triethyloxonium fluoroborate In dichloromethane at 20℃; for 0.5h;	100%
With trimethyl phosphite; tetrafluoroboric acid at 0 - 60℃; for 15h; Inert atmosphere; neat (no solvent);	94%
With sodium tetrafluoroborate In water	93%
With sodium tetrafluoroborate In dichloromethane at 120℃; for 24h; Inert atmosphere; Schlenk technique; Glovebox;	90%

: 31299-31-7, 77519-93-8
cis-dibromobis(trimethylphosphite-κP)platinum

: 3115-68-2
tetrabutyl phosphonium bromide

: 1478658-04-6
tetrabutylphosphonium cis-dibromo(dimethylphosphonato)(trimethylphosphite)platinum(II)

Conditions

Conditions	Yield
In acetonitrile at 70℃; for 2h;	100%

: 2H(1+)*C6B2N6(2-)*2H2O

: 3115-68-2
tetrabutyl phosphonium bromide

: 2C16H36P(1+)*C6B2N6(2-)

Conditions

Conditions	Yield
In water	99%

: 13755-29-8
sodium tetrafluoroborate

: 3115-68-2
tetrabutyl phosphonium bromide

: tetra-n-butylphosphonium tetrafluoroborate

Conditions

Conditions	Yield
In pentan-1-ol	98.6%

: 3115-68-2
tetrabutyl phosphonium bromide

: 1885-14-9
phenyl chloroformate

: 616-38-6
carbonic acid dimethyl ester

: 102-09-0
bis(phenyl) carbonate

Conditions

Conditions	Yield
	98%

...Expand

: 13509-27-8
methyl phenyl carbonate

: 3115-68-2
tetrabutyl phosphonium bromide

: 1885-14-9
phenyl chloroformate

: 102-09-0
bis(phenyl) carbonate

Conditions

Conditions	Yield
	98%

...Expand

Raw Materials

109-65-9

998-40-3

693-03-8

Downstream Products

939-55-9

102-09-0

93-99-2

30345-49-4

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Consensus Reports

Reported in EPA TSCA Inventory.

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,