DIETHYL PHENYLTHIOMETHYLPHOSPHONATE

The Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester, with the CAS registry number 38066-16-9, is also known as Diethyl(phenylthiomethyl)phosphonate. Its EINECS number is 253-770-7. This chemical's molecular formula is C₁₁H₁₇O₃PS and molecular weight is 260.29. What's more, its systematic name is diethyl [(phenylsulfanyl)methyl]phosphonate. It should be sealed and stored in cool and dry places.

Physical properties of Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.63; (6)ACD/BCF (pH 7.4): 44.63; (7)ACD/KOC (pH 5.5): 527.72; (8)ACD/KOC (pH 7.4): 527.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 70.64 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 68.13 cm³; (15)Molar Volume: 224.7 cm³; (16)Polarizability: 27.01×10^-24 cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 57.31 kJ/mol; (21)Boiling Point: 351.9 °C at 760 mmHg; (22)Vapour Pressure: 8.09E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by phosphorous acid triethyl ester and chloromethylsulfanyl-benzene by heating. The reaction time need 24 hours. The yield is about 99%.

Uses of Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester: it can be used to produce Diethylphosphorylmethylphenylsulfoxid. It will need reagents H₂O₂, H₂SO₄, 2-propanol and solvent methanol with the reaction time of 30 hours. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=P(OCC)(OCC)CSc1ccccc1
(2)InChI: InChI=1/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
(3)InChIKey: FBUXEPJJFVDUFE-UHFFFAOYAX