CAS No.5301-78-0,2,6,7-Trioxa-1-phosphabicyclo2.2.2octane-4-methanol, 1-oxide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5301-78-0
Name:	2,6,7-Trioxa-1-phosphabicyclo2.2.2octane-4-methanol, 1-oxide
Article Data:	11

Formula:	C₅H₉O₅P
Molecular Weight:	180.097
Synonyms:	Pentaerythritol,cyclic phosphate (1:1) (8CI);Pentaerythritol, cyclic phosphate (7CI);2,6,7-Trioxaphosphobicyclo[2.2.2]octane-4-methanol 1-oxide;4-(Hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane;CN 1137;NH 1197;Pentaerythritol phosphate alcohol;
Density:	1.53 g/cm³
Melting Point:	209-212 °C
Boiling Point:	270.9 °C at 760 mmHg
Flash Point:	117.6 °C
PSA:	74.80000
LogP:	0.15020

Synthetic route

: 115-77-5
Pentaerythritol

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

Conditions

Conditions	Yield
With trichlorophosphate	95%
With trichlorophosphate In 1,4-dioxane at 90℃; for 8h; Reflux;	94%
With trichlorophosphate In 1,4-dioxane at 80 - 100℃; Reflux;	88%

: 115-77-5
Pentaerythritol

: 10025-87-3, 12599-09-6, 63736-95-8
trichlorophosphate

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

Conditions

Conditions	Yield
In 1,4-dioxane at 20 - 95℃; Inert atmosphere; Reflux; Large scale;	85%

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: 99-63-8
benzene-1,3-dicarbonyl dichloride

: C18H20O12P2

Conditions

Conditions	Yield
With triethylamine In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 6h;	95%

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: C20H32O20P4Si

Conditions

Conditions	Yield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With tetrachlorosilane In 1,4-dioxane at 20 - 100℃; for 6h; Inert atmosphere; Industrial scale; Stage #2: With pyridine In 1,4-dioxane for 1h; Temperature; Solvent; Inert atmosphere; Heating; Industrial scale;	94.6%

: 102-09-0
bis(phenyl) carbonate

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: carbonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

Conditions

Conditions	Yield
With 1H-imidazole In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification;	94%

: 1112-39-6
dimethyldimethoxysilan

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: C12H22O10P2Si

Conditions

Conditions	Yield
In 1,4-dioxane at 100℃; for 8h; Solvent; Temperature; Inert atmosphere;	93.6%

: 75-79-6
Methyltrichlorosilane

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: C16H27O15P3Si

Conditions

Conditions	Yield
In 1,4-dioxane at 30 - 100℃; for 7h; Solvent; Temperature;	93.2%

: 1185-55-3
Methyltrimethoxysilan

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: C16H27O15P3Si

Conditions

Conditions	Yield
In 1,4-dioxane at 100℃; for 7h; Solvent; Temperature; Inert atmosphere;	92.7%

: 78-10-4
tetraethoxy orthosilicate

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: C20H32O20P4Si

Conditions

Conditions	Yield
In 1,4-dioxane at 100℃; Solvent; Inert atmosphere;	92.4%

: 101-02-0
triphenyl phosphite

: 5301-78-0
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

: (1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl)-phosphonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

Conditions

Conditions	Yield
With sodium In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification;	92%

Raw Materials

115-77-5

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Specification

This chemical is called 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide, and its IUPAC name is (1-oxo-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octan-4-yl)methanol. With the molecular formula of C₅H₉O₅P, its molecular weight is 180.10. The CAS registry number of this chemical is 5301-78-0.

Other characteristics of 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide can be summarised as followings: (1)ACD/LogP: -1.08; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 63.8 Å²; (7)Index of Refraction: 1.502; (8)Molar Refractivity: 34.61 cm³; (9)Molar Volume: 117.1 cm³; (10)Polarizability: 13.72×10^-24cm³; (11)Surface Tension: 53.5 dyne/cm; (12)Density: 1.53 g/cm³; (13)Flash Point: 117.6 °C; (14)Enthalpy of Vaporization: 59.11 kJ/mol; (15)Boiling Point: 270.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000872 mmHg at 25°C.

Uses of this chemical: The 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide could react with Carbonic acid diphenyl ester to obtain the Carbonic acid bis-(1-oxo-2,6,7-trioxa-1l5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester. This reaction needs the reagent of Imidazole and the solvent of Various solvent. The yield is 94 %. In addition, this reaction should be taken at the temperature of 180 - 210 °C, Under the pressure 10 - 50 Pa.

The 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide could react with Carbonic acid diphenyl ester to obtain the Carbonic acid bis-(1-oxo-2,6,7-trioxa-1l5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

You can still convert the following datas into molecular structure:
1.SMILES: O=P12OCC(CO1)(CO2)CO
2.InChI: InChI=1/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
3.InChIKey: YASRHLDAFCMIPB-UHFFFAOYAQ
4.Std. InChI: InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
5.Std. InChIKey: YASRHLDAFCMIPB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 500mg/kg (500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Science. Vol. 182, Pg. 1135, 1973. Link to PubMed