p-Toluenesulfonic acid monohydrate
(Synonyms: 对甲苯磺酸水合物) 目录号 : GC61220
p-Toluenesulfonic acid (4-Methylbenzenesulfonic acid, Tosylic acid, tosic acid, para-toluene) is an extremely strong acidic compound.
Cas No.:6192-52-5
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
p-Toluenesulfonic acid (4-Methylbenzenesulfonic acid, Tosylic acid, tosic acid, para-toluene) is an extremely strong acidic compound.
| Cas No. | 6192-52-5 | SDF | |
| 别名 | 对甲苯磺酸水合物 | ||
| Canonical SMILES | CC1=CC=C(S(O)(=O)=O)C=C1.O | ||
| 分子式 | C7H10O4S | 分子量 | 190.22 |
| 溶解度 | DMSO : 38mg/mL | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 5.2571 mL | 26.2854 mL | 52.5707 mL |
| 5 mM | 1.0514 mL | 5.2571 mL | 10.5141 mL |
| 10 mM | 0.5257 mL | 2.6285 mL | 5.2571 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Quantum chemical study of p-toluenesulfonic acid, p-toluenesulfonate anion and the water-p-toluenesulfonic acid complex. Comparison with experimental spectroscopic data
Spectrochim Acta A Mol Biomol Spectrosc 2011 Jun;79(1):27-34.PMID:21420350DOI:10.1016/j.saa.2011.01.007.
The 1:1 p-toluenesulfonic acid-water complex, p-toluenesulfonic acid itself and the p-toluenesulfonate anion were studied at HF and B3LYP/6-31+G(d,p) levels of theory. Full geometry optimizations of the aforementioned species reveal non-existence of ionic minima on the explored 1:1 p-toluenesulfonic acid-water complex potential-energy hypersurfaces (PEHSs), implying that two or three p-toluenesulfonate ions (+crystal field) are required to stabilize the ionic H(3)O(+)⋯C(6)H(4)(CH(3))SO(3)(-) species found in the crystal structure of p-Toluenesulfonic acid monohydrate (in fact, oxonium p-toluenesulfonate). Harmonic vibrational analyses of the p-toluenesulfonic acid-water complex as well as of the p-toluenesulfonate anion were used to confirm some of our previous reassignments of bands in the vibrational spectra of p-Toluenesulfonic acid monohydrate and several metal p-toluenesulfonates. According to the quantum chemical results, the symmetric SO(3) bending mode should appear at higher frequencies than the antisymmetric one. A more consistent interpretation of the region of appearance of the SO(3) stretching modes is proposed which is in excellent agreement with the experimental spectroscopic data. The frequency of the multireference benzenoid ν(14) (B(2u)) mode (the "Kekulé" type vibration) is excellently predicted at the B3LYP level of theory, while the HF methodology performs significantly poorer in this respect. The interaction energies as well as the vibrational frequency shifts of the most relevant modes are also presented for the 1:1 p-toluenesulfonic acid-water complex. The NBO analysis is employed to analyze the charge transfer interaction within the complex.
Novel oxidative alpha-tosyloxylation of alcohols with iodosylbenzene and p-toluenesulfonic acid and its synthetic use for direct preparation of heteroaromatics
J Org Chem 2003 Aug 8;68(16):6424-6.PMID:12895080DOI:10.1021/jo030045t.
alpha-Tosyloxyketones and alpha-tosyloxyaldehydes were directly prepared from alcohols by treatment with iodosylbenzene and p-Toluenesulfonic acid monohydrate in good yields. This method can be used for the direct preparation of thiazoles, imidazoles, and imidazo[1,2-a]pyridines from alcohols in good to moderate yields by the successive treatment with iodosylbenzene and p-Toluenesulfonic acid monohydrate, followed by thioamides, benzamidine, and 2-aminopyridine, respectively.
Surface decontamination of protective duplex oxide layers on stainless steel waste using deep eutectic solvents
J Hazard Mater 2022 Mar 5;425:128000.PMID:34902723DOI:10.1016/j.jhazmat.2021.128000.
The decontamination capabilities of deep eutectic solvents (DESs) formed from choline chloride (ChCl) and p-Toluenesulfonic acid monohydrate (PtsA), ChCl:PtsA, under different conditions (hydrated, heated, and agitated) were tested with simulant oxidized stainless steel 304 specimens. Although the leaching rates were satisfactory under all conditions, hydrated and stirred ChCl:PtsA at 60 °C showed the fastest leaching rate of 0.1647 mg/min. Oxidized specimens with an average mass gain of 1.2 ± 1 mg were leached, and their masses were reduced by 558 ± 22 mg after 26 h. These results were understood by improved physical properties of ChCl:PtsA upon hydration. Metal oxide solubility of CoO and NiO increased with water, and those of Cr2O3 and Fe3O4 decreased with hydration. Importantly, the use of choline chloride-based DESs in decontamination applications may significantly reduce the cost of decontamination because these DESs can be mass-produced and their components are both easily obtainable and economical. Also, DESs are biodegradable and eco-friendly. The different speciation of Co and Ni, which bond with Cl-, compared with Fe and Cr, which bond with H2O, illustrated the potential for a metal recovery for secondary liquid waste reduction.
Kinetics and Chemorheological Analysis of Cross-Linking Reactions in Humins
Polymers (Basel) 2019 Nov 2;11(11):1804.PMID:31684112DOI:10.3390/polym11111804.
Humins is a biomass-derived material, co-product of the acid-catalyzed conversion of cellulose and hemicellulose to platform chemicals. This work presents a thorough study concerning the crosslinking kinetics of humins by chemorheological analysis and model-free kinetics under isothermal and non-isothermal curing. Humins can auto-crosslink under the effect of temperature, and the reaction can be fastener when adding an acidic initiator. Thus, the effect of p-Toluenesulfonic acid monohydrate (pTSA) on the crosslinking kinetics was also studied. The dependencies of the effective activation energy (Eα-dependencies) were determined by an advanced isoconversional method and correlated with the variation of complex viscosity during curing. It is shown that humins curing involves multi-step complex reactions and that the use of an acidic initiator allows faster crosslinking at lower temperatures, involving lower Eα. The shift from chemical to diffusion control was also estimated.
Revisiting the Ullman's Radical Chemistry for Phthalocyanine Derivatives
Chemistry 2018 Apr 6;24(20):5359-5365.PMID:29239501DOI:10.1002/chem.201704903.
Phthalocyanine derivatives do not cease to gain attention due to their numerous properties and applications (e.g., sensor, PDT). This makes them a unique scaffold for the design of new material. In this context, we were interested to develop the synthesis of an imino nitroxide-substituted phthalocyanine by Ullman's procedure; a challenge due to the intrinsic low solubility of most phthalocyanine derivative in much solvents. To overcome this solubility problem, we designed a phthalocyanine with bulky neopentyl substituents in peripheral positions as counterpart to the imino nitroxide moieties. The imino nitroxide-substituted phthalocyanine was obtained by condensation of a monoformyl-substituted phthalocyanine with 2,3-bis(hydroxylamino)-2,3-dimethylbutane in refluxing THF-MeOH (2:1) mixture in the presence of p-Toluenesulfonic acid monohydrate, follow by oxidation with PbO2 . Characterization was performed by electrochemistry, UV/Vis and EPR spectroscopy in solution as well as SQUID in solid state.