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CAS No.: | 4202-14-6 |
---|---|
Name: | Dimethyl acetylmethylphosphonate |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C5H11O4P |
Molecular Weight: | 166.114 |
Synonyms: | Phosphonicacid, (2-oxopropyl)-, dimethyl ester (9CI);Phosphonic acid, acetonyl-,dimethyl ester (6CI,7CI,8CI);(2-Oxopropyl)phosphonic acid dimethyl ester;(Dimethylphosphono)acetone;Dimethyl (2-oxopropyl)phosphonate;Dimethylacetonylphosphonate;Dimethyl b-keto-propylphosphonate; |
EINECS: | 224-110-5 |
Density: | 1.145 g/cm3 |
Melting Point: | 76-79 °C at 3 mm Hg |
Boiling Point: | 227 °C at 760 mmHg |
Flash Point: | 105.3 °C |
Appearance: | Clear, colorless liquid. |
Hazard Symbols: | |
Safety: | 23-24/25 |
PSA: | 62.41000 |
LogP: | 1.06130 |
chloroacetone
phosphorous acid trimethyl ester
dimethyl (2-oxopropyl)phosphonate
Conditions | Yield |
---|---|
In toluene at 135℃; under 3750.38 - 15001.5 Torr; for 0.333333h; Arbuzov Reaction; Large scale; | 88% |
Stage #1: chloroacetone With potassium iodide In acetone; acetonitrile at 20℃; for 2h; Stage #2: phosphorous acid trimethyl ester In acetone; acetonitrile at 50℃; for 24h; | 82% |
Stage #1: chloroacetone With potassium iodide In acetone; acetonitrile at 20℃; for 2h; Irradiation; Stage #2: phosphorous acid trimethyl ester In acetone; acetonitrile at 50℃; for 24h; | 77% |
[2-(Methoxycarbonyl-hydrazono)-propyl]-phosphonic acid dimethyl ester
dimethyl (2-oxopropyl)phosphonate
Conditions | Yield |
---|---|
With hydrogenchloride; acetone for 3h; Ambient temperature; | 82% |
iodoacetone
phosphorous acid trimethyl ester
dimethyl (2-oxopropyl)phosphonate
Conditions | Yield |
---|---|
In toluene for 2h; Heating; | 74% |
In benzene | |
In acetone; acetonitrile at 20℃; for 12h; Michaelis-Arbuzov reaction; | 101.3 g |
In acetone; acetonitrile at 20 - 50℃; Inert atmosphere; | 41 g |
Conditions | Yield |
---|---|
With dipotassium peroxodisulfate; silver(I) acetate In water; N,N-dimethyl-formamide at 85℃; for 24h; Inert atmosphere; Schlenk technique; chemoselective reaction; | 72% |
Conditions | Yield |
---|---|
With potassium iodide; phosphorous acid trimethyl ester In acetone; acetonitrile | 71% |
Conditions | Yield |
---|---|
With dipotassium peroxodisulfate; silver(I) acetate In water at 85℃; Inert atmosphere; Schlenk technique; chemoselective reaction; | 60% |
acetic acid methyl ester
dimethyl methane phosphonate
dimethyl (2-oxopropyl)phosphonate
Conditions | Yield |
---|---|
Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: acetic acid methyl ester In tetrahydrofuran; hexane at -78 - 0℃; Further stages.; | 56% |
Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: acetic acid methyl ester In tetrahydrofuran; hexane at -78 - 0℃; | 55% |
Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 3h; Stage #2: acetic acid methyl ester In tetrahydrofuran; hexane at -78 - 0℃; | |
With lithium diisopropyl amide In tetrahydrofuran at -5 - 0℃; Inert atmosphere; |
Conditions | Yield |
---|---|
Stage #1: dimethyl methane phosphonate With n-butyllithium In hexane; toluene at -80℃; for 0.166667h; Inert atmosphere; Stage #2: ethyl acetate In hexane; toluene at -80℃; for 1h; Inert atmosphere; | 50% |
With n-butyllithium 1.) THF, -78 deg C, 15 min, 2.) THF, -78 deg C, 30 min; Multistep reaction; |
4-chlorophenyl acetate
dimethyl (2-hydroxypropyl)phosphonate
A
dimethyl (2-oxopropyl)phosphonate
Conditions | Yield |
---|---|
With (hydroxy)tetraphenylcyclopentadienyl-based ruthenium; Candida antarctica lipase B (Novozym-435) In toluene at 70℃; for 24h; | A 16% B 62 % Spectr. |
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Molecule structure of Phosphonic acid,P-(2-oxopropyl)-, dimethyl ester (CAS NO.4202-14-6):
IUPAC Name: 1-Dimethoxyphosphorylpropan-2-one
Molecular Weight: 166.112201 [g/mol]
Molecular Formula: C5H11O4P
Index of Refraction: 1.405
Molar Refractivity: 35.6 cm3
Molar Volume: 145 cm3
Surface Tension: 32.9 dyne/cm
Density: 1.145 g/cm3
Flash Point: 105.3 °C
Enthalpy of Vaporization: 46.36 kJ/mol
Melting Point: 76-79 °C at 3 mm Hg(lit.)
Boiling Point: 227 °C at 760 mmHg
Vapour Pressure: 0.0793 mmHg at 25 °C
XLogP3: 0.9
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 166.039495
MonoIsotopic Mass: 166.039495
Topological Polar Surface Area: 52.6
Heavy Atom Count: 10
Canonical SMILES: CC(=O)CP(=O)(OC)OC
InChI: InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3
InChIKey: UOWIYNWMROWVDG-UHFFFAOYSA-N
EINECS: 224-110-5
Product Categories of Phosphonic acid,P-(2-oxopropyl)-, dimethyl ester (CAS NO.4202-14-6): Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction
Hazard Codes: Xi
Safety Statements: 23-24/25
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
F: 10
Hazard Note: Irritant
Phosphonic acid,P-(2-oxopropyl)-, dimethyl ester (CAS NO.4202-14-6) is also called Dimethyl (2-oxopropyl)phosphonate ; Dimethyl acetylmethylphosphonate ; Dimethyl acetonylphosphonate ; Dimethyl 2-oxopropylphosphonate .