CAS No.40665-68-7,DIMETHYL(3-PHENOXY-2-OXOPROPYL)PHOSPHONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40665-68-7
Name:	DIMETHYL(3-PHENOXY-2-OXOPROPYL)PHOSPHONATE
Article Data:	28

Formula:	C₁₁H₁₅O₅P
Molecular Weight:	258.211
Synonyms:	Phosphonicacid, (2-oxo-3-phenoxypropyl)-, dimethyl ester (9CI);(2-Oxo-3-phenoxypropyl)phosphonic acid dimethyl ester;Dimethyl(2-oxo-3-phenoxypropyl)phosphonate;Dimethyl (3-phenoxyacetonyl)phosphonate;Dimethyl 3-phenoxy-2-oxopropylphosphonate;
Density:	1.21 g/cm³
Boiling Point:	369.8 °C at 760 mmHg
Flash Point:	191.1 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	71.64000
LogP:	2.12040

Synthetic route

: 2065-23-8
methyl 2-phenoxyacetate

: 756-79-6
dimethyl methane phosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: methyl 2-phenoxyacetate In tetrahydrofuran at -78 - 20℃; for 2.5h; Inert atmosphere;	83%
Stage #1: dimethyl methane phosphonate With n-butyllithium In tetrahydrofuran at -78℃; Inert atmosphere; Stage #2: methyl 2-phenoxyacetate In tetrahydrofuran at 25℃;	25%
With n-butyllithium 1.) THF, hexane, -78 deg C, 5 min, 2.) -78 deg C, 2 h; Yield given. Multistep reaction;
With n-butyllithium In tetrahydrofuran; hexane; water

: 2065-23-8
methyl 2-phenoxyacetate

: 34939-91-8, 58648-56-9
dimethyl lithiomethylphosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
In tetrahydrofuran at -78℃;

: 709-84-2
bis-tetrahydropyran-2-yl ether

: 109-72-8, 29786-93-4
n-butyllithium

: 701-99-5
Phenoxyacetyl chloride

: 756-79-6
dimethyl methane phosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
In tetrahydrofuran; hexane; water

...Expand

: 2555-49-9
phenoxyacetic acid ethyl ester

: 756-79-6
dimethyl methane phosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane
With n-butyllithium In tetrahydrofuran; hexane

: 701-99-5
Phenoxyacetyl chloride

: 756-79-6
dimethyl methane phosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
In tetrahydrofuran; hexane
In tetrahydrofuran; hexane

methyl 9α-acetoxy-11α-(2-tetrahydropyranyloxy)-15α-hdroxy-16-phenoxy-17,18,19,20-tetranorprosta-cis-5,trans-13-dienoate: methyl 9α-acetoxy-11α-(2-tetrahydropyranyloxy)-15α-hdroxy-16-phenoxy-17,18,19,20-tetranorprosta-cis-5,trans-13-dienoate

: 2555-49-9
phenoxyacetic acid ethyl ester

: 756-79-6
dimethyl methane phosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane

...Expand

: 108-95-2
phenol

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetone / 16 h / 25 - 56 °C 2.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 2.5 h / -78 - 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydroxide / water / 0.67 h / 25 °C 1.2: 16 h / 30 - 35 °C 2.1: zinc(II) chloride / toluene / 6 h / 65 - 70 °C / Inert atmosphere 3.1: Jones reagent / acetone / 7 h / Cooling with ice View Scheme

: 122-60-1
Phenyl glycidyl ether

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: zinc(II) chloride / toluene / 6 h / 65 - 70 °C / Inert atmosphere 2: Jones reagent / acetone / 7 h / Cooling with ice View Scheme

: 2-hydroxy-3-phenoxypropyldimethylphosphonate

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

Conditions

Conditions	Yield
With Jones reagent In acetone for 7h; Cooling with ice;	92.8 g

: 40665-68-7
dimethyl (3-phenoxy-2-oxopropyl)phosphonate

: 39746-01-5
(1S,5R,6R,7R)-6-formyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one

: 51638-91-6
(3aR,4R,5R,6aS)-2-oxo-4-((E)-3-oxo-4-phenoxybut-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Conditions

Conditions	Yield
With sodium hydride Horner-Emmons reaction;	90%
Stage #1: dimethyl (3-phenoxy-2-oxopropyl)phosphonate With sodium hydride; zinc(II) chloride In tetrahydrofuran; mineral oil at 25 - 35℃; for 0.416667h; Inert atmosphere; Stage #2: (1S,5R,6R,7R)-6-formyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one In tetrahydrofuran; dichloromethane; mineral oil at 25 - 40℃; for 2.08333h; Inert atmosphere;	61%
Stage #1: dimethyl (3-phenoxy-2-oxopropyl)phosphonate With sodium hydroxide; zinc(II) chloride In tetrahydrofuran at 27℃; Inert atmosphere; Stage #2: (1S,5R,6R,7R)-6-formyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one In tetrahydrofuran at 27℃; for 15h; Inert atmosphere;	50%

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Specification

The Dimethyl (3-phenoxy-2-oxopropyl)phosphonate with the CAS number 40665-68-7 is also called Phosphonic acid,P-(2-oxo-3-phenoxypropyl)-, dimethyl ester. Its systematic name is 1-dimethoxyphosphoryl-3-phenoxypropan-2-one. Its molecular formula is C₁₁H₁₅O₅P.

The properties of the Dimethyl (3-phenoxy-2-oxopropyl)phosphonate are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.86; (6)ACD/BCF (pH 7.4): 3.86; (7)ACD/KOC (pH 5.5): 91.52; (8)ACD/KOC (pH 7.4): 91.52; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 71.64 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 61.85 cm³; (15)Molar Volume: 213.4 cm³; (16)Polarizability: 24.52×10^-24cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Enthalpy of Vaporization: 61.66 kJ/mol; (19)Vapour Pressure: 1.16×10^-5 mmHg at 25°C.

Uses: Dimethyl (3-phenoxy-2-oxopropyl)phosphonate can react with 11-(2-formyl-5-oxo-cyclopentyl)-undecanoic acid methyl ester to prepare 11-[2-oxo-5-(3-oxo-4-phenoxy-but-1-enyl)-cyclopentyl]-undecanoic acid methyl ester. This reaction needs reagent KOH and solvent CH₂Cl₂ at Ambient temperature. The reaction time is 1.0 hour. The yield is 50%.

While using Dimethyl (3-phenoxy-2-oxopropyl)phosphonate, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OC)(OC)CC(=O)COc1ccccc1;
(2)InChI: InChI=1/C11H15O5P/c1-14-17(13,15-2)9-10(12)8-16-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3;
(3)InChIKey: NQTSTBMCCAVWOS-UHFFFAOYAM;