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| CAS No.: | 65411-49-6 |
|---|---|
| Name: | TETRABUTYLAMMONIUM METHANESULFONATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C17H39NO3S |
| Molecular Weight: | 337.568 |
| Synonyms: | methanesulfonate; tetrabutylazanium; |
| EINECS: | 265-751-0 |
| Melting Point: | 78-80 °C |
| Safety: | 22-24/25 |
| PSA: | 65.58000 |
| LogP: | 5.24580 |
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- Total:7 Page 1 of 1 1
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Specification
The Tetrabutylammonium methanesulphonate, with the CAS registry number 65411-49-6, is also known as N,N,N-Tributylbutan-1-aminium methanesulfonate. Its EINECS number is 265-751-0. This chemical's molecular formula is C17H39NO3S and molecular weight is 337.56. Its IUPAC name is called methanesulfonate; tetrabutylazanium. When you are using this chemical, please be cautious about it. You should not breathe its dust. Besides, you must avoid contacting it with skin and eyes. You can keep its container tightly closed and at temperature not exceeding 2-8 °C.
Physical properties of Tetrabutylammonium methanesulphonate: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 2.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12.
Uses of Tetrabutylammonium methanesulphonate: it can be used to produce 2-methylsulfonyloxaethyl nitrate at temperature of 0 °C. This reaction will need reagent NO2BF4 and solvent CH2Cl2 with reaction time of 1 hour. The yield is about 89%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
(2)InChI: InChI=1S/C16H36N.CH4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: XHYYGJAYKIYARQ-UHFFFAOYSA-M