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| CAS No.: | 32503-27-8 |
|---|---|
| Name: | Tetrabutylammonium hydrogen sulfate |
| Article Data: | 5 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C16H35N.H2SO4 |
| Molecular Weight: | 339.54 |
| Synonyms: | Tetra-n-butylammonium hydrogen sulfate;1-Butanaminium, N,N,N-tributyl-, sulfate (1:1);Tetrabutylammonium hydrogen sulfate (6CI,7CI);Tetrabutylammonium bisulfate;TBAHS-MB;Tetrabutylammonium hydrosulfate;N,N,N-Tributylbutan-1-aminium hydrogen sulfate; |
| EINECS: | 251-068-5 |
| Density: | 1.01 |
| Melting Point: | 171-174 °C |
| Boiling Point: | N/A |
| Flash Point: | N/A |
| Solubility: | Soluble in water |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36-37/39 |
| Transport Information: | N/A |
| PSA: | 85.81000 |
| LogP: | 5.08900 |
tetrabutylammonium thiocyanate
tetra(n-butyl)ammonium hydrogensulfate
| Conditions | Yield |
|---|---|
| With sulfuric acid In water at 75℃; for 1h; | 83% |
A
tetra(n-butyl)ammonium hydrogensulfate
B
1-butyl-3-{3-[(3-butyl-thioureido)-methyl]-2-hydroxy-benzyl}-thiourea
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 20℃; Equilibrium constant; |
tetra(n-butyl)ammonium hydrogensulfate
6,7,8,9,10,11-hexahydro-2-methylthiocyclohepta<1,2,4>triazolo<1,5-a>pyrimidin-5-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water below 10 deg C; | 100% |
tetra(n-butyl)ammonium hydrogensulfate
6,7,8,9,10,11,12,13,14,15-decahydro-2-morpholinocyclododeca<1,2,4>triazolo<1,5-a>pyrimidin-5(16H)-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water below 10 deg C; | 100% |
tetra(n-butyl)ammonium hydrogensulfate
tetrabutyl ammonium fluoride
| Conditions | Yield |
|---|---|
| With potassium fluoride; potassium hydroxide for 0.333333h; Ambient temperature; | 100% |
| With potassium fluoride; potassium hydroxide In dichloromethane; water |
tetra(n-butyl)ammonium hydrogensulfate
tetrabutylammonium hydrogen bifluoride
| Conditions | Yield |
|---|---|
| With potassium hydrogen bifluoride; potassium hydrogencarbonate In chloroform 1.) room temp, 10 min, 2.) 1 h; | 100% |
| Stage #1: tetra(n-butyl)ammonium hydrogensulfate With potassium hydrogencarbonate In water at 20℃; for 0.166667h; Stage #2: With potassium hydrogen bifluoride at 20℃; for 1h; | 98% |
tetra(n-butyl)ammonium hydrogensulfate
tetra-n-butyl-ammonium dihydrogentrifluoride
| Conditions | Yield |
|---|---|
| With potassium hydrogen bifluoride; potassium hydrogencarbonate In chloroform 1.) room temp., 10 min, 2.) 1 h; | 100% |
tetra(n-butyl)ammonium hydrogensulfate
| Conditions | Yield |
|---|---|
| In dichloromethane; water aq. soln. of K3(RhCl6) shaken with a soln. of (TBA)HSO4 in CH2Cl2 until the brown-red color disappeared; extracts washed with ice-cold H2O, org. layer dried over Na2SO4, solvent removed, CH2Cl2 added, ether added dropwise for pptn.; | 100% |
tetra(n-butyl)ammonium hydrogensulfate
| Conditions | Yield |
|---|---|
| In dichloromethane aq. soln. of K3(RhBr6) shaken with a soln. of (TBA)HSO4 in CH2Cl2 until the brown-red color disappeared; extracts washed with ice-cold H2O, org. layer dried over Na2SO4, solvent removed, CH2Cl2 added, ether added dropwise until ppt.; | 100% |
tetra(n-butyl)ammonium hydrogensulfate
| Conditions | Yield |
|---|---|
| In water cooling (0°C); extraction (CH2Cl2), pptn. (Et2O);; | 100% |
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*Required Fields
The Tetrabutylammonium hydrogen sulfate, with the CAS registry number 32503-27-8, is also known as 1-Butanaminium, N,N,N-tributyl-, sulfate (1:1). It belongs to the product categories of Quarternary ammonium salts; Ammonium Polyhalides, etc. (Quaternary); Analytical Chemistry; HPLC Ion-Pair Reagents for Acidic Samples; Ion-Pair Reagents for HPLC; Quaternary Ammonium Compounds; Ion-pair Reagents; Miscellaneous Reagents. Its EINECS number is 251-068-5. This chemical's molecular formula is C16H35N·H2SO4 and molecular weight is 339.53. What's more, its systematic name is N,N,N-tributylbutan-1-aminium hydrogen sulfate. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as phase transfer catalysts and ion pair chromatography reagents.
Physical properties of Tetrabutylammonium hydrogen sulfate are: (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.
Preparation: this chemical can be prepared by tetrabutylammonium; thiocyanate at the temperature of 75 °C. This reaction will need reagent conc. H2SO4 and solvent H2O with the reaction time of 1 hour. The yield is about 83%.
Uses of Tetrabutylammonium hydrogen sulfate: it can be used to produce tetrabutylammonium; cyanide at the ambient temperature. It will need reagent 10 M KOH and solvents CH2Cl2, H2O with the reaction time of 5 min. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
(2)Std. InChI: InChI=1S/C16H36N.H2O4S/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;(H2,1,2,3,4)/q+1;/p-1
(3)Std. InChIKey: SHFJWMWCIHQNCP-UHFFFAOYSA-M
