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| CAS No.: | 3095-95-2 |
|---|---|
| Name: | DIETHYLPHOSPHONOACETIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C6H13O5P |
| Molecular Weight: | 196.14 |
| Synonyms: | Aceticacid, (diethoxyphosphinyl)- (9CI);Acetic acid, phosphono-, P,P-diethyl ester(7CI,8CI);(Diethoxyphosphinyl)acetic acid;(Diethylphosphono)acetic acid;Diethoxyphosphorylacetic acid;Diethyl carboxymethanephosphonate;Diethylcarboxymethylphosphonate;NSC 272281; |
| EINECS: | 608-560-3 |
| Density: | 1.167 g/cm3 |
| Boiling Point: | 315.9 °C at 760 mmHg |
| Flash Point: | 144.9 °C |
| Appearance: | clear colorless to yellow viscous liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 37/39-26 |
| PSA: | 82.64000 |
| LogP: | 1.33710 |
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| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol; water at 20℃; | 100% |
| With water; sodium hydroxide In ethanol at 20℃; Inert atmosphere; | 97% |
| With hydrogenchloride; potassium hydroxide 1.) aq. EtOH, 20 h; | 95% |
| Conditions | Yield |
|---|---|
| With 1% Pd/C; hydrogen In ethyl acetate | 99% |
| With hydrogen; palladium on activated charcoal | |
| With hydrogen; palladium on activated charcoal In ethanol |
| Conditions | Yield |
|---|---|
| In toluene Michaelis-Arbuzov Synthesis; Reflux; | 68% |
- 115124-53-3
C12H27O5PSi
- 3095-95-2
diethylphosphonoacetic acid
| Conditions | Yield |
|---|---|
| With hydrogen fluoride In acetonitrile | 62% |
| Conditions | Yield |
|---|---|
| With phosphate buffer; immobilized enzyme preparation from Rhodococcus sp for 168h; Ambient temperature; pH 7.0; | 41% |
- 27784-76-5
tert-butyl diethylphosphonoacetate
- 3095-95-2
diethylphosphonoacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 867-13-0
diethoxyphosphoryl-acetic acid ethyl ester
A
- 3095-95-2
diethylphosphonoacetic acid
B
- 4408-78-0
phosphonoacetic acid
C
- 35752-46-6
phosphonoacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water Product distribution; various reagents; |
| Conditions | Yield |
|---|---|
| With n-butyllithium 1.) ether, THF, -65 deg C, 30 min, 2.) ether, -65 deg C, 5 min; -65 deg C to room temp., 2 h; Yield given. Multistep reaction; | |
| With n-butyllithium 1.) THF, hexane, -78 deg C to -20 deg C, 30 min, 2.) THF, -78 deg C to -10 deg C, 2 h; Multistep reaction; | |
| With n-butyllithium at -78℃; |
- 124-38-9
carbon dioxide
- 110625-05-3
diethyl-1-magnesium chloride methanephosphonate
- 3095-95-2
diethylphosphonoacetic acid
| Conditions | Yield |
|---|---|
| With water 1.) ether, -70 deg. C.; 2.) ether, room. temp.; Yield given. Multistep reaction; |
- 1067-74-9
Methyl diethylphosphonoacetate
A
- 3095-95-2
diethylphosphonoacetic acid
B
- 40882-15-3
diethylphosphinylacethydroxamic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; hydroxylamine hydrochloride In water at 20℃; for 18h; pH=12; Title compound not separated from byproducts; |
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Specification
The Acetic acid,2-(diethoxyphosphinyl)-, with the CAS registry number 3095-95-2, is also known as Diethylphosphonoacetic acid. It belongs to the product categories of C-C Bond Formation; Horner-Wadsworth-Emmons Reagents; Olefination. This chemical's molecular formula is C6H13O5P and molecular weight is 196.138181. Its IUPAC name is called 2-diethoxyphosphorylacetic acid. The product should be sealed and stored in cool, dry place.
Physical properties of Acetic acid,2-(diethoxyphosphinyl)-: (1)ACD/LogP: -0.08; (2)ACD/LogD (pH 5.5): -2.09; (3)ACD/LogD (pH 7.4): -3.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.438; (12)Molar Refractivity: 41.77 cm3; (13)Molar Volume: 159 cm3; (14)Surface Tension: 41.6 dyne/cm; (15)Density: 1.233 g/cm3; (16)Flash Point: 144.9 °C; (17)Enthalpy of Vaporization: 61.27 kJ/mol; (18)Boiling Point: 315.9 °C at 760 mmHg; (19)Vapour Pressure: 9.07E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by diethoxyphosphoryl-acetic acid ethyl ester. This reaction will need reagent potassium hydroxide and solvent ethanol, H2O. The reaction time is 15 hours with reaction temperature of 20 °C. The yield is about 69%.
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Uses of Acetic acid,2-(diethoxyphosphinyl)-: it can be used to produce (1-pyrrolidin-1-ylmethyl-vinyl)-phosphonic acid diethyl ester by heating. This reaction will need solvent benzene with reaction time of 6 hours. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOP(=O)(CC(=O)O)OCC
(2)InChI: InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
(3)InChIKey: DVQMPWOLBFKUMM-UHFFFAOYSA-N