(2-METHYLBENZYL)PHOSPHONIC ACID DIETHYL ESTER

The Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester, with the CAS registry number 62778-16-9, is also known as Diethyl 2-methylbenzylphosphonate. This chemical's molecular formula is C₁₂H₁₉O₃P and molecular weight is 242.25. What's more, its IUPAC name is 1-(Diethoxyphosphorylmethyl)-2-methylbenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, light, heat, ignition source.

Physical properties about Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.63; (6)ACD/BCF (pH 7.4): 48.63; (7)ACD/KOC (pH 5.5): 561.21; (8)ACD/KOC (pH 7.4): 561.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.34 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 64.88 cm³; (15)Molar Volume: 224.9 cm³; (16)Polarizability: 25.72×10^-24 cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.077 g/cm³; (19)Flash Point: 175.1 °C; (20)Enthalpy of Vaporization: 56.38 kJ/mol; (21)Boiling Point: 343.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000142 mmHg at 25 °C.

Preparation of Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester: this chemical is prepared by reaction of 1-Chloromethyl-2-methyl-benzene with Phosphorous acid triethyl ester. The reaction time is 10 hours with reaction temperature of 200 °C. The yield is about 87 %.

Uses of Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester: it is used to produce other chemicals. For example, it is used to produce 2, 2'-Dimethyl-trans-stilbene. The reaction needs reagent KOH. The yield is about 78 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)Cc1ccccc1C
(2) InChI: InChI=1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
(3) InChIKey: SAVIMLRIKAZZCZ-UHFFFAOYAT