Benzenesulfonic acid,4-methyl-, hydrate (1:1)

The p-Toluenesulfonic acid monohydrate, with its CAS registry number 6192-52-5, has the IUPAC name of 4-methylbenzenesulfonic acid hydrate. For being a kind of white crystals, it is stable chemically but hygroscopic. And it is also incompatible with strong oxidizing agents, strong bases, and most common metals.

The characteristics of this chemical are as below: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75 ; (13)Flash Point: 213.2 °C; (14)Enthalpy of Vaporization: 72.11 kJ/mol; (15)Boiling Point: 428.9 °C at 760 mmHg; (16)Vapour Pressure: 4.06E-08 mmHg at 25°C; (17)Exact Mass: 190.029979; (18)MonoIsotopic Mass: 190.029979; (19)Topological Polar Surface Area: 63.8; (20)Heavy Atom Count: 12; (21)Complexity: 206.

Use of this chemical: p-Toluenesulfonic acid monohydrate could react with 1-acetoxy-hexane to produce 1-(toluene-4-sulfonyloxy)-hexane. This reaction could happen in the presence of the solvent of benzene, and it needs the reaction temperature of 24 hours with the yield of 20 %.

When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.O
(2)InChI: InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
(3)InChIKey: KJIFKLIQANRMOU-UHFFFAOYSA-N 

Below are the toxicity information of this chemical: