THIOPHEN-2-YLMETHYL-PHOSPHONIC ACID DIETHYL ESTER

The Diethyl (2-thienylmethyl)phosphonate, with the CAS registry number of 2026-42-8, is also known as Phosphonic acid, p-(2-thienylmethyl)-, diethyl ester. This chemical's molecular formula is C₉H₁₅O₃PS and molecular weight is 234.25. What's more, its IUPAC name is 2-(Diethoxyphosphorylmethyl)thiophene.

Physical properties about Diethyl (2-thienylmethyl)phosphonate are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.38; (6)ACD/BCF (pH 7.4): 12.38; (7)ACD/KOC (pH 5.5): 210.71; (8)ACD/KOC (pH 7.4): 210.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 73.58 Ų; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 58.44 cm³; (15)Molar Volume: 198.1 cm³; (16)Surface Tension: 39.8 dyne/cm; (17)Density: 1.182 g/cm³; (18)Flash Point: 150.8 °C; (19)Enthalpy of Vaporization: 54.53 kJ/mol; (20)Boiling Point: 325.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000428 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2-Chloromethyl-thiophene with Phosphorous acid triethyl ester at 150 °C. The reaction time is 5 hours. The yield is about 82 %.

Uses: it is used to produce other chemicals. For example, it is used to produce (Iodo-3' thienyl-2')-1 (thienyl-2'')-2 ethene. This reaction needs reagent CH₃ONa. The reaction time is 30 minutes with  reaction temperature of 0 °C. The yield is about 80 %.

You can still convert the following datas into molecular structure:
(1) SMILES:O=P(OCC)(OCC)Cc1sccc1
(2) InChI:InChI=1/C9H15O3PS/c1-3-11-13(10,12-4-2)8-9-6-5-7-14-9/h5-7H,3-4,8H2,1-2H3
(3) InChIKey:GOJBUVQDOFHBLF-UHFFFAOYAW