CAS No.814-29-9,TRI-N-BUTYLPHOSPHINE OXIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	814-29-9
Name:	TRI-N-BUTYLPHOSPHINE OXIDE
Article Data:	107

Formula:	C₁₂H₂₇OP
Molecular Weight:	218.32
Synonyms:	Butyphos;NSC 41935;NSC 65484;TBPO;Trisbutylphosphine oxide;
EINECS:	212-394-3
Density:	0.871 g/cm³
Melting Point:	64-69 °C
Boiling Point:	347.668 °C at 760 mmHg
Flash Point:	160.287 °C
Solubility:	Soluble in water (56 g/L at 20°C).
Appearance:	white crystalline powder
Hazard Symbols:	C
Risk Codes:	20/21/22-34
Safety:	26-27-28-36/37/39-45
Transport Information:	UN 1759 8/PG 2
PSA:	26.88000
LogP:	4.74980

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Tributylphosphine oxide is 1-dibutylphosphorylbutane. With the CAS registry number 814-29-9, it is also named as Tri-n-butylphosphine oxide. The product's categories are Phosphine Oxides and Sulfides; Catalysis and Inorganic Chemistry; Phosphine Ligands; Phosphorus Compounds. Besides, it is white crystalline powder, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C₁₂H₂₇OP and molecular weight is 218.32.

The other characteristics of this product can be summarized as: (1)EINECS: 212-394-3; (2)ACD/LogP: 4.14; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.137; (5)ACD/LogD (pH 7.4): 4.137; (6)ACD/BCF (pH 5.5): 820.622; (7)ACD/BCF (pH 7.4): 820.622; (8)ACD/KOC (pH 5.5): 4241.746; (9)ACD/KOC (pH 7.4): 4241.746; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 9; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 64.517 cm³; (15)Molar Volume: 250.764 cm³; (16)Surface Tension: 28.952 dyne/cm; (17)Density: 0.871 g/cm³; (18)Flash Point: 160.287 °C; (19)Melting Point: 64-69 °C; (20)Enthalpy of Vaporization: 56.858 kJ/mol; (21)Boiling Point: 347.668 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Tributylphosphine oxide: this chemical can be prepared by Tributylphosphane.

This reaction needs Bis(trimethylsilyl)peroxide (BSPO) and CH₂Cl₂ at temperature of 20 °C. The yield is 100 %.

Uses of Tributylphosphine oxide: it can be used for producing Tris(perfluorobutyl)difluorophosphorane.

This reaction needs Hydrogen fluoride at temperature of 15-20 °C by electrochemical fluorination.

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 it may cause burns. You should wear suitable protective clothing, gloves and eye / face protection. Please take off immediately all contaminated clothing. And after contact with skin, please wash immediately with plenty of soap-suds. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:CCCCP(=O)(CCCC)CCCC
(2)InChI:InChI=1/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
(3)InChIKey:MNZAKDODWSQONA-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
(5)Std. InChIKey:MNZAKDODWSQONA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03085,