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Cas Database |
| Name |
Dimethyl (2-oxo-4-phenylbutyl)phosphonate |
EINECS | N/A |
| CAS No. | 41162-19-0 | Density | 1.152 g/cm3 |
| PSA | 62.41000 | LogP | 2.67420 |
| Solubility | N/A | Melting Point |
120-122 (0.5 MMHG)oC |
| Formula | C12H17O4P | Boiling Point | 362.7 °C at 760 mmHg |
| Molecular Weight | 256.238 | Flash Point | 186.8 °C |
| Transport Information | N/A | Appearance | clear yellow liquid |
| Safety | 24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Phosphonicacid, (2-oxo-4-phenylbutyl)-, dimethyl ester (9CI);(2-Oxo-4-phenylbutyl)phosphonic acid dimethyl ester;Dimethyl(2-oxo-4-phenylbutyl)phosphonate; |
Article Data | 40 |
Dimethyl (2-oxo-4-phenylbutyl)phosphonate Synthetic route
- 103-25-3
3-phenylpropanoic acid methyl ester
- 756-79-6
dimethyl methane phosphonate
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: 3-phenylpropanoic acid methyl ester In tetrahydrofuran at -78℃; for 1h; | 98% |
| With n-butyllithium In tetrahydrofuran at -78 - 0℃; Inert atmosphere; | 98% |
| Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: 3-phenylpropanoic acid methyl ester In tetrahydrofuran; hexane at -78 - 0℃; | 97% |
- 2021-28-5
ethyl dihydrocinnamate
- 756-79-6
dimethyl methane phosphonate
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine In tetrahydrofuran at 5 - 20℃; Inert atmosphere; | 95% |
| With n-butyllithium 1.) THF, -78 deg C, 15 min, 2.) THF, -78 deg C, 30 min; Multistep reaction; | |
| With n-butyllithium In tetrahydrofuran; diethyl ether; hexane; water; acetic acid | |
| Stage #1: dimethyl methane phosphonate With n-hexyllithium In tetrahydrofuran; hexane at -80℃; Inert atmosphere; Stage #2: ethyl dihydrocinnamate In tetrahydrofuran; hexane at 20℃; Inert atmosphere; Stage #3: With water In tetrahydrofuran; hexane at 20℃; | |
| With n-butyllithium In tetrahydrofuran; hexane |
| Conditions | Yield |
|---|---|
| With phosphorous acid trimethyl ester In acetonitrile | 85% |
- 352276-27-8
1-iodo-4-phenylbutan-2-one
- 121-45-9
phosphorous acid trimethyl ester
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| In acetonitrile at 20℃; for 2.5h; Reflux; Inert atmosphere; | 60% |
- 4202-14-6
dimethyl (2-oxopropyl)phosphonate
- 100-44-7
benzyl chloride
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| (i) NaH, THF, (ii) nBuLi, hexane, (iii) /BRN= 471308/; Multistep reaction; |
- 140-10-3
(E)-3-phenylacrylic acid
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: H2 / 5 percent Pd/C / ethyl acetate 2.1: MeOH 3.1: N-BuLi / tetrahydrofuran / 0 °C 3.2: tetrahydrofuran View Scheme |
- 501-52-0
3-Phenylpropionic acid
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: MeOH 2.1: N-BuLi / tetrahydrofuran / 0 °C 2.2: tetrahydrofuran View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid 2: n-butyllithium / tetrahydrofuran View Scheme | |
| Multi-step reaction with 2 steps 1.1: sulfuric acid / 2 h / Reflux 2.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 1 h / -78 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid / 2 h / Reflux 2: n-butyllithium / tetrahydrofuran / -78 - 0 °C / Inert atmosphere View Scheme |
- 2550-26-7
4-Phenyl-2-butanone
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: bromine / methanol / 2.83 h / -5 - 20 °C / Inert atmosphere 2: sodium iodide / acetone / 6 h / 20 °C / Inert atmosphere 3: acetonitrile / 2.5 h / 20 °C / Reflux; Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1: bromine / methanol / 4 h / 0 - 15 °C 2: sodium iodide / acetone / 12 h 3: acetonitrile / 3 h / 65 °C View Scheme | |
| Multi-step reaction with 2 steps 1: bromine; acetic acid / methanol / Inert atmosphere 2: acetonitrile / 3 h / 65 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1: iodine; copper(II) oxide / methanol; dichloromethane / 15 h / 42 °C / Inert atmosphere 2: acetonitrile / 3 h / 65 °C / Inert atmosphere View Scheme |
- 31984-10-8
1-bromo-4-phenylbutan-2-one
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium iodide / acetone / 6 h / 20 °C / Inert atmosphere 2: acetonitrile / 2.5 h / 20 °C / Reflux; Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1: sodium iodide / acetone / 12 h 2: acetonitrile / 3 h / 65 °C View Scheme |
- 512-56-1
trimethyl phosphite
- 352276-27-8
1-iodo-4-phenylbutan-2-one
- 41162-19-0
dimethyl(2-oxo-4-phenylbutyl)phosphonate
| Conditions | Yield |
|---|---|
| In acetonitrile at 65℃; for 3h; | 73 g |
| In acetonitrile at 65℃; for 3h; Inert atmosphere; |
Dimethyl (2-oxo-4-phenylbutyl)phosphonate Chemical Properties
Molecule structure of Phosphonic acid,P-(2-oxo-4-phenylbutyl)-, dimethyl ester (CAS NO.41162-19-0):
IUPAC Name: 1-Dimethoxyphosphoryl-4-phenylbutan-2-one
Molecular Weight: 256.234741 [g/mol]
Molecular Formula: C12H17O4P
Index of Refraction: 1.494
Molar Refractivity: 64.72 cm3
Molar Volume: 222.2 cm3
Surface Tension: 40.1 dyne/cm
Density: 1.152 g/cm3
Melting Point: 120-122 °C (0.5 mmHg)
Flash Point: 186.8 °C
Enthalpy of Vaporization: 60.87 kJ/mol
Boiling Point: 362.7 °C at 760 mmHg
Vapour Pressure: 1.9E-05 mmHg at 25 °C
XLogP3-AA: 1.1
H-Bond Acceptor: 4
Rotatable Bond Count: 7
Tautomer Count: 3
Exact Mass: 256.086446
MonoIsotopic Mass: 256.086446
Topological Polar Surface Area: 52.6
Heavy Atom Count: 17
Canonical SMILES: COP(=O)(CC(=O)CCC1=CC=CC=C1)OC
InChI: InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
Product Categories of Phosphonic acid,P-(2-oxo-4-phenylbutyl)-, dimethyl ester (CAS NO.41162-19-0): Phenyls & Phenyl-Het; Phenyls & Phenyl-Het
Dimethyl (2-oxo-4-phenylbutyl)phosphonate Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
Dimethyl (2-oxo-4-phenylbutyl)phosphonate Specification
Phosphonic acid,P-(2-oxo-4-phenylbutyl)-, dimethyl ester (CAS NO.41162-19-0) is also called Dimethyl(2-oxo-4-phenylbutyl)phosphonate .
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