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CAS No.: | 5301-78-0 |
---|---|
Name: | 2,6,7-Trioxa-1-phosphabicyclo2.2.2octane-4-methanol, 1-oxide |
Article Data: | 11 |
Molecular Structure: | |
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 |
Pentaerythritol
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
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% |
Pentaerythritol
trichlorophosphate
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
In 1,4-dioxane at 20 - 95℃; Inert atmosphere; Reflux; Large scale; | 85% |
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
benzene-1,3-dicarbonyl dichloride
Conditions | Yield |
---|---|
With triethylamine In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 6h; | 95% |
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
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% |
bis(phenyl) carbonate
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
With 1H-imidazole In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification; | 94% |
dimethyldimethoxysilan
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
In 1,4-dioxane at 100℃; for 8h; Solvent; Temperature; Inert atmosphere; | 93.6% |
Methyltrichlorosilane
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
In 1,4-dioxane at 30 - 100℃; for 7h; Solvent; Temperature; | 93.2% |
Methyltrimethoxysilan
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
In 1,4-dioxane at 100℃; for 7h; Solvent; Temperature; Inert atmosphere; | 92.7% |
tetraethoxy orthosilicate
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
In 1,4-dioxane at 100℃; Solvent; Inert atmosphere; | 92.4% |
triphenyl phosphite
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
Conditions | Yield |
---|---|
With sodium In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification; | 92% |
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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.
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 |