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| CAS No.: | 31618-90-3 |
|---|---|
| Name: | Diethyl (tosyloxy)methylphosphonate |
| Article Data: | 41 |
| Molecular Structure: | |
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| Formula: | C12H19O6PS |
| Molecular Weight: | 322.319 |
| 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; |
| EINECS: | 608-653-9 |
| Density: | 1.255 g/cm3 |
| Boiling Point: | 441.7 °C at 760 mmHg |
| Flash Point: | 220.9 °C |
| Appearance: | Pale yellow oil |
| Risk Codes: | 36/37/38 |
| Safety: | 36/37/39 |
| PSA: | 97.09000 |
| LogP: | 4.00470 |
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- 3084-40-0
diethyl (1-hydroxymethyl)phosphonate
- 98-59-9
p-toluenesulfonyl chloride
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
| Conditions | Yield |
|---|---|
| With triethylamine In diethyl ether | 97% |
| 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
B
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With triethylamine In diethyl ether at -10 - 20℃; for 17h; | 75% |
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
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(R)-9-[3-trityloxy-2-hydroxypropyl]-N6-(4-monomethoxytrityl)adenine
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diethyl (R)-9-[3-trityloxy-2-(phosphonomethoxy)propyl]-N6-(4-monomethoxytrityl)adenine
| Conditions | Yield |
|---|---|
| With sodium t-butanolate In N,N-dimethyl-formamide at 80℃; | 99% |
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
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3-trifluoromethyl-2-mercaptopyridine
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 12h; | 99% |
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
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4-benzyloxybutanal
| Conditions | Yield |
|---|---|
| With triethylamine; lithium chloride In acetonitrile at 20℃; for 18h; Horner-Wadsworth-Emmons Olefination; | 98% |
- 31618-90-3
diethyl (p-toluenesulfonyloxymethane)phosphonate
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{[(4-methylbenzenesulfonyl)oxy]methyl}phosphonic acid
| Conditions | Yield |
|---|---|
| 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% |
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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