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| CAS No.: | 3453-00-7 |
|---|---|
| Name: | DIETHYL (2-OXO-2-PHENYLETHYL)PHOSPHONATE |
| Article Data: | 104 |
| Molecular Structure: | |
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| Formula: | C12H17O4P |
| Molecular Weight: | 256.238 |
| Synonyms: | Phosphonicacid, (2-oxo-2-phenylethyl)-, diethyl ester (9CI);Phosphonic acid, phenacyl-,diethyl ester (6CI,7CI,8CI);(2-Oxo-2-phenylethyl)phosphonic acid diethylester;Diethyl (2-oxo-2-phenylethyl)phosphonate;Diethyl(2-oxophenethyl)phosphonate;Diethyl 2-oxo-2-phenylethanephosphonate;Diethylbenzoylmethanephosphonate;Diethyl benzoylmethylphosphonate;Diethylphenacylphosphonate;NSC 648426; |
| Density: | 1.144 g/cm3 |
| Boiling Point: | 373.4 °C at 760 mmHg |
| Flash Point: | 193.2 °C |
| PSA: | 62.41000 |
| LogP: | 3.13540 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
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| Conditions | Yield |
|---|---|
| With 2-dicyclohexylphosphino-2’,4’,6’-triisopropylbiphenyl gold(I) bis(trifluoromethanesulfonyl)imide; water In 1,2-dichloro-ethane at 20℃; for 12h; Reagent/catalyst; Solvent; regioselective reaction; | 96% |
| With water; palladium dichloride In 1,4-dioxane at 80℃; for 2h; | 95% |
| Stage #1: diethyl phenylethynylphosphonate With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); 2-iodophenylamine In 1,2-dichloro-ethane; toluene at 60℃; for 24h; Stage #2: With hydrogenchloride; water In 1,2-dichloro-ethane; toluene at 20℃; for 0.25h; | 94% |
- 93-58-3
benzoic acid methyl ester
- 683-08-9
Diethyl methylphosphonate
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| Stage #1: benzoic acid methyl ester; Diethyl methylphosphonate In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; Stage #2: With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; | 96% |
| With lithium hexamethyldisilazane In tetrahydrofuran Barbier reaction; Cooling with ice; Inert atmosphere; | 91% |
| With n-butyllithium In tetrahydrofuran at -78 - 20℃; | 80% |
| Stage #1: Diethyl methylphosphonate With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: benzoic acid methyl ester In tetrahydrofuran at -78℃; for 5h; | 50% |
| With lithium diisopropyl amide In tetrahydrofuran at -5℃; for 0.5h; Inert atmosphere; |
- 683-08-9
Diethyl methylphosphonate
- 939-48-0
isopropyl benzoate
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| With lithium hexamethyldisilazane In tetrahydrofuran Barbier reaction; Cooling with ice; Inert atmosphere; | 93% |
- 536-74-3
phenylacetylene
- 762-04-9
phosphonic acid diethyl ester
A
- 3450-67-7
diethyl phenylethynylphosphonate
B
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| With tributyl-amine In dimethyl sulfoxide at 60℃; for 12h; | A n/a B 93% |
- 140-10-3
(E)-3-phenylacrylic acid
- 762-04-9
phosphonic acid diethyl ester
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate; oxygen In acetonitrile at 60℃; for 6h; Reagent/catalyst; Solvent; Temperature; | 92% |
| With iron(III) chloride; copper(II) bis(trifluoromethanesulfonate); triethylamine In dimethyl sulfoxide at 70℃; for 8h; Schlenk technique; | 78% |
- 16717-64-9
1-azidostyrene
- 762-04-9
phosphonic acid diethyl ester
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 20℃; for 6h; Sealed tube; | 92% |
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate; oxygen In acetonitrile at 60℃; for 3h; Reagent/catalyst; Temperature; Solvent; | 91% |
| With copper(ll) sulfate pentahydrate In acetonitrile at 60℃; for 2h; | 91% |
| With di-tert-butyl peroxide; copper(II) ferrite; triethylamine In acetonitrile at 85℃; for 6h; Reagent/catalyst; Temperature; Solvent; | 80% |
- 103517-92-6
[2-(Methoxycarbonyl-hydrazono)-2-phenyl-ethyl]-phosphonic acid diethyl ester
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetone for 3h; Ambient temperature; | 90% |
- 536-74-3
phenylacetylene
- 762-04-9
phosphonic acid diethyl ester
- 3453-00-7
diethyl benzoylmethylphosphonate
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; copper(ll) sulfate pentahydrate; silver nitrate In dichloromethane; water at 20℃; for 3h; Catalytic behavior; Reagent/catalyst; Solvent; | 89% |
| With iron(III) chloride; oxygen; copper(I) triflate; triethylamine In dimethyl sulfoxide at 70℃; for 24h; Reagent/catalyst; Solvent; Temperature; Concentration; Sealed tube; | 70% |
| With iron(III) chloride; copper acetylacetonate; oxygen; triethylamine In dimethyl sulfoxide at 80℃; for 24h; Reagent/catalyst; Solvent; Temperature; Concentration; | 63% |
| Conditions | Yield |
|---|---|
| Stage #1: Diethyl methylphosphonate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.333333h; Stage #2: With copper(I) bromide In tetrahydrofuran; hexane at -60 - -30℃; for 1.5h; Stage #3: benzoyl chloride In tetrahydrofuran; hexane at -40 - -30℃; Further stages.; | 86% |
| (i) nBuLi, hexane, THF, (ii) Cu2I2, (iii) /BRN= 471389/, Et2O; Multistep reaction; |
- Total:30 Page 1 of 1 1
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Specification
The Phosphonic acid, P-(2-oxo-2-phenylethyl)-, diethyl ester, with the CAS registry number of 3453-00-7, is also known as Diethyl (2-oxo-2-phenylethyl)phosphonate and (2-Oxo-2-phenylethyl)phosphonic acid diethyl ester. It belongs to the product categories of C-C Bond Formation; Horner-Wadsworth-Emmons Reagents; Olefination. This chemical's molecular formula is C12H17O4P and molecular weight is 256.23. What's more, its IUPAC name is 2-Diethoxyphosphoryl-1-phenylethanone. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.
Physical properties about Phosphonic acid, P-(2-oxo-2-phenylethyl)-, diethyl ester are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 62.41 Å2; (7)Index of Refraction: 1.494; (8)Molar Refractivity: 65.17 cm3; (9)Molar Volume: 223.8 cm3; (10)Polarizability: 25.83×10-24 cm3; (11)Surface Tension: 40 dyne/cm; (12)Density: 1.144 g/cm3; (13)Flash Point: 193.2 °C; (14)Enthalpy of Vaporization: 62.06 kJ/mol; (15)Boiling Point: 373.4 °C at 760 mmHg; (16)Vapour Pressure: 9.01E-06 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 2-Bromo-1-phenyl-ethanone with Phosphorous acid triethyl ester. The reaction needs solvent Diethyl ether. The reaction temperature is 10 °C. The yield is about 63 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce (2-Amino-2-phenyl-ethyl)-phosphonic acid diethyl ester at ambient temperature. This reaction needs reagents Acetate ammonium, Cyanoborohydrure sodium, HCl. Meanwhile, it needs solvent Methanol. The reaction time is 4 hours. The yield is about 62 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1)CP(=O)(OCC)OCC
(2) InChI: InChI=1/C12H17O4P/c1-3-15-17(14,16-4-2)10-12(13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
(3) InChIKey: HPEVTTNSIPGLEL-UHFFFAOYAE