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CAS No.: | 3517-90-6 |
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Name: | 4-METHOXYPHENYLMETHYLSULFONE |
Article Data: | 198 |
Molecular Structure: | |
Formula: | C8H10O3S |
Molecular Weight: | 186.232 |
Synonyms: | Anisole,p-(methylsulfonyl)- (6CI,7CI,8CI);(4-Methoxyphenyl)methylsulfone;(4-Methoxyphenylsulfonyl)methane;1-(Methanesulfonyl)-4-methoxybenzene;1-Methoxy-4-(methylsulfonyl)benzene;Methyl 4-methoxyphenyl sulfone;Methylp-methoxyphenyl sulfone;NSC 87355;p-(Methylsulfonyl)anisole;p-Anisyl methylsulfone;p-Methoxyphenyl methyl sulfone; |
Density: | 1.199 g/cm3 |
Melting Point: | 120-121.5 °C |
Boiling Point: | 341.1 °C at 760 mmHg |
Flash Point: | 160.1 °C |
PSA: | 51.75000 |
LogP: | 2.17950 |
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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