Phosphonic acid,P-[(methylthio)methyl]-, diethyl ester (28460-01-7)

The Diethyl (methylthiomethyl)phosphonate with the CAS number 28460-01-7 is also called Phosphonic acid,P-[(methylthio)methyl]-, diethyl ester. The IUPAC name is 1-[ethoxy(methylsulfanylmethyl)phosphoryl]oxyethane. Its molecular formula is C₆H₁₅O₃PS. This chemical belongs to the following product categories: (1)Horner-Emmons Reaction; (2)Synthetic Organic Chemistry; (3)Wittig & Horner-Emmons Reaction; (4)C-C Bond Formation; (5)Horner-Wadsworth-Emmons Reagents; (6)Olefination.

The properties of the Diethyl (methylthiomethyl)phosphonate are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 76.48; (8)ACD/KOC (pH 7.4): 76.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 70.64 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 48.2 cm³; (15)Molar Volume: 178.4 cm³; (16)Polarizability: 19.11×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Enthalpy of Vaporization: 47.11 kJ/mol; (19)Vapour Pressure: 0.029 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of phosphorous acid triethyl ester and chloro-methylsulfanyl-methane. The reaction temperature is 150 °C.

Uses: This chemical can prepare diethyl methylthio(chloro)methanephosphonate. This reaction needs reagent SO₂Cl₂ and solvent CH₂Cl₂.

While using this chemical, 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 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(OCC)(OCC)CSC
(2)InChI: InChI=1/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3
(3)InChIKey: RAABCCZMKIIGJW-UHFFFAOYAV