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| CAS No.: | 2181-44-4 |
|---|---|
| Name: | TRIMETHYLSULFONIUM METHYL SULFATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C4H12O4S2 |
| Molecular Weight: | 188.269 |
| Synonyms: | Trimethylsulfonium methylsulfate,98%; |
| Melting Point: | 92-94 °C(lit.) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 100.11000 |
| LogP: | 0.66790 |
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Specification
The Trimethylsulfonium methylsulfate, with the CAS registry number of 2181-44-4, is also known as Trimethylsulfonium methylsulfate,98%. It belongs to the product categories of Alkyl Transfer; C-X Bond Formation (Non-Halogen); Synthetic Reagents. This chemical's molecular formula is C4H12O4S2 and molecular weight is 188.27. What's more, its systematic name is Trimethylsulfonium methyl sulfate.
Physical properties about the Trimethylsulfonium methylsulfate are: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.95; (4)ACD/LogD (pH 7.4): -3.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.98 Å2.
Preparation: this chemical is prepared by reaction of Sulfuric acid dimethyl ester with Dimethylsulfane. The reaction needs solvent Acetone. The reaction time is 5 h. The yield is about 75 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2-Oxiranyl-furan. This reaction needs reagent NaOH. Meanwhile, it needs solvent CH2Cl2. The reaction time is 0.65 h with reaction temperature of 20 °C. The yield is about 50 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]S(=O)(=O)OC.[S+](C)(C)C
(2) InChI: InChI=1/C3H9S.CH4O4S/c1-4(2)3;1-5-6(2,3)4/h1-3H3;1H3,(H,2,3,4)/q+1;/p-1
(3) InChIKey: ANXKZXRDXAZQJT-REWHXWOFAZ