Basic information
- Name:
Phosphonic acid,P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester
- Superlist Name:
- Diethyl (tosyloxy)methylphosphonate
- CAS No.:
31618-90-3
- Molecular Structure:
![Molecular Structure of 31618-90-3 (Phosphonic acid,P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester)](http://www.lookchem.com/300w/2010/0620/31618-90-3.jpg)
- Formula:
- C12H19O6PS
- Molecular Weight:
- 322.31
- 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;
- Density:
- 1.255 g/cm3
- Boiling Point:
- 441.7 °C at 760 mmHg
- Flash Point:
- 220.9 °C
- Appearance:
- Pale yellow oil
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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