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Diethyl (tosyloxy)methylphosphonate
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Name

Diethyl (tosyloxy)methylphosphonate

 EINECS 608-653-9
CAS No. 31618-90-3 Density 1.255 g/cm3
PSA 97.09000 LogP 4.00470
Solubility N/A Melting Point N/A
Formula C12H19O6PS Boiling Point 441.7 °C at 760 mmHg
Molecular Weight 322.319 Flash Point 220.9 °C
Transport Information N/A Appearance Pale yellow oil
Safety 36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 31618-90-3 (Diethyl (tosyloxy)methylphosphonate) Hazard Symbols N/A
Synonyms

Phosphonicacid, (hydroxymethyl)-, diethyl ester, p-toluenesulfonate (8CI);Phosphonicacid, [[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester (9CI);Diethyl[[(p-toluenesulfonyl)oxy]methyl]phosphonate;Diethyl[[[(4-tolyl)sulfonyl]oxy]methyl]phosphonate;Diethylp-tosyloxymethylphosphonate;Tosyloxymethyl diethyl phosphonate;[[[(4-Tolyl)sulfonyl]oxy]methyl]phosphonic acid diethyl ester;

Article Data 41

Diethyl (tosyloxy)methylphosphonate Synthetic route

3084-40-0

diethyl (1-hydroxymethyl)phosphonate

98-59-9

p-toluenesulfonyl chloride

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
With triethylamine In diethyl ether97%
In water at 3 - 35℃; for 14.5h; Temperature;95.4%
With triethylamine In dichloromethane at 20℃; for 4h; Inert atmosphere;92%
3084-40-0

diethyl (1-hydroxymethyl)phosphonate

98-59-9

p-toluenesulfonyl chloride

A

magnesium para-toluenesulfonate

B

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
With magnesium carbonate In water at 65℃; for 20h;A n/a
B 91%
24630-67-9

hydroxymethyl-phosphonic acid dimethyl ester

98-59-9

p-toluenesulfonyl chloride

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 5 - 10℃; for 3h;86.5%
50-00-0

formaldehyd

762-04-9

phosphonic acid diethyl ester

98-59-9

p-toluenesulfonyl chloride

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
Stage #1: formaldehyd; phosphonic acid diethyl ester With triethylamine In toluene at 85 - 90℃; for 3h; Heating / reflux;
Stage #2: p-toluenesulfonyl chloride With triethylamine at 4 - 20℃; for 14.75h;		77.6%
Stage #1: formaldehyd; phosphonic acid diethyl ester With triethylamine In toluene at 90 - 125℃; for 5h; Inert atmosphere;
Stage #2: p-toluenesulfonyl chloride With triethylamine In toluene at 0 - 20℃;		47%
Stage #1: formaldehyd; phosphonic acid diethyl ester With triethylamine In toluene at 70℃; Inert atmosphere; Reflux;
Stage #2: p-toluenesulfonyl chloride With triethylamine In toluene at 5 - 20℃; Inert atmosphere;
Stage #1: formaldehyd; phosphonic acid diethyl ester With triethylamine In toluene at 87℃; for 2h;
Stage #2: p-toluenesulfonyl chloride In toluene
Stage #1: formaldehyd; phosphonic acid diethyl ester With triethylamine In toluene at 87℃; for 3h; Inert atmosphere; Reflux;
Stage #2: p-toluenesulfonyl chloride With triethylamine In toluene at -2 - 22℃; Inert atmosphere;
50-00-0

formaldehyd

762-04-9, 123-22-8

Diethyl phosphonate

98-59-9

p-toluenesulfonyl chloride

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
Stage #1: formaldehyd; Diethyl phosphonate With triethylamine In toluene at 85 - 90℃; for 3h; Heating / reflux;
Stage #2: p-toluenesulfonyl chloride In toluene at 4 - 20℃; for 14.75h;		77.6%
Stage #1: formaldehyd; Diethyl phosphonate With triethylamine In toluene at 85 - 90℃; for 3h; Heating / reflux;
Stage #2: p-toluenesulfonyl chloride With triethylamine In toluene at 4 - 20℃; for 14.75h;		77.6%
3084-40-0

diethyl (1-hydroxymethyl)phosphonate

31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

Conditions
ConditionsYield
With triethylamine In diethyl ether at -10 - 20℃; for 17h;75%
31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

1338605-36-9

(R)-9-[3-trityloxy-2-hydroxypropyl]-N6-(4-monomethoxytrityl)adenine

1338605-37-0

diethyl (R)-9-[3-trityloxy-2-(phosphonomethoxy)propyl]-N6-(4-monomethoxytrityl)adenine

Conditions
ConditionsYield
With sodium t-butanolate In N,N-dimethyl-formamide at 80℃;99%
31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

104040-74-6

3-trifluoromethyl-2-mercaptopyridine

diethyl (((3-(trifluoromethyl)pyridin-2-yl)thio)methyl)phosphonate

Conditions
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 12h;99%
31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

5470-84-8

4-benzyloxybutanal

(E)-p-tolyl 5-(benzyloxy)pent-1-en-1-yl sulfone

Conditions
ConditionsYield
With triethylamine; lithium chloride In acetonitrile at 20℃; for 18h; Horner-Wadsworth-Emmons Olefination;98%
31618-90-3

diethyl (p-toluenesulfonyloxymethane)phosphonate

161760-09-4

{[(4-methylbenzenesulfonyl)oxy]methyl}phosphonic acid

Conditions
ConditionsYield
With trimethylsilyl bromide In acetonitrile at 30℃; for 24h; Solvent; Reagent/catalyst; Temperature; Cooling with ice;98%
With trimethylsilyl bromide In dichloromethane at 20℃; for 12h;97%

Diethyl (tosyloxy)methylphosphonate Specification

The Diethyl (tosyloxy)methylphosphonate is an organic compound with the formula C12H19O6PS. The systematic name of this chemical is (diethoxyphosphoryl)methyl 4-methylbenzenesulfonate. With the CAS registry number 31618-90-3, it is also named as [[[(4-Tolyl)sulfonyl]oxy]methyl]phosphonic acid diethyl ester. The product's categories are Phospholipids - 13C & 2H; Phosphorylating and Phosphitylating Agents. Besides, it is a useful synthetic intermediate.

Physical properties about Diethyl (tosyloxy)methylphosphonate are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): 1.51; (3)ACD/LogD (pH 7.4): 1.51; (4)ACD/BCF (pH 5.5): 8.23; (5)ACD/BCF (pH 7.4): 8.23; (6)ACD/KOC (pH 5.5): 157.39; (7)ACD/KOC (pH 7.4): 157.39; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 97.09 Å2; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 75.3 cm3; (13)Molar Volume: 256.7 cm3; (14)Polarizability: 29.85×10-24cm3; (15)Surface Tension: 42.1 dyne/cm; (16)Density: 1.255 g/cm3; (17)Flash Point: 220.9 °C; (18)Enthalpy of Vaporization: 67.21 kJ/mol; (19)Boiling Point: 441.7 °C at 760 mmHg; (20)Vapour Pressure: 1.39E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)COS(=O)(=O)c1ccc(cc1)C
(2)InChI: InChI=1/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
(3)InChIKey: UOEFFQWLRUBDME-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
(5)Std. InChIKey: UOEFFQWLRUBDME-UHFFFAOYSA-N

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