4-METHOXYPHENYLMETHYLSULFONE

The Benzene, 1-methoxy-4-(methylsulfonyl)-, with the CAS registry number of 3517-90-6, is also known as 4-Methoxyphenylmethylsulfone and 1-Methanesulfonyl-4-methoxy-benzene. This chemical's molecular formula is C₈H₁₀O₃S and molecular weight is 186.23. What's more, its IUPAC name is 1-Methoxy-4-methylsulfonylbenzene. Besides, it can be stored at room temperature.

Physical properties about Benzene, 1-methoxy-4-(methylsulfonyl)- are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 2.21; (6)ACD/BCF (pH 7.4): 2.21; (7)ACD/KOC (pH 5.5): 61.36; (8)ACD/KOC (pH 7.4): 61.36; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 46.56 cm³; (15)Molar Volume: 155.2 cm³; (16)Polarizability: 18.45×10^-24 cm³; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.199 g/cm³; (19)Flash Point: 160.1 °C; (20)Enthalpy of Vaporization: 56.15 kJ/mol; (21)Boiling Point: 341.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000163 mmHg at 25 °C; (23)Melting Point: 120-121.5 °C.

Preparation: this chemical is prepared by 1-Methoxy-4-methylsulfanyl-benzene at heating. This reaction needs reagents Magnesium monoperoxyphthalate and Hhydrated silica gel. Meanwhile, it needs solvent CH₂Cl₂. Other condition of this reaction is reaction time of 20 minutes. The yield is about 95 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-(4-Methoxy-benzenesulfonyl)-7, 8, 10, 12-tetramethyl-benzo[α]heptalene-2, 4-diol. This reaction needs three steps, the reaction conditions are 1.)-78 °C, 1 h; 2.)-10 °C, 1.5 h; 3.)r.t., 15 h. The yield is about 30 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(OC)cc1)C
(2) InChI: InChI=1/C8H10O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3-6H,1-2H3
(3) InChIKey: KAZUCVUGWMQGMC-UHFFFAOYAP