Benzenesulfonic acid,4-ethyl- (98-69-1)

The 4-Ethylbenzenesulfonic acid, with its CAS registry number 98-69-1, has the systematic name of Benzenesulfonic acid, 4-ethyl-. This chemical is stable chemically while incompatible with strong oxidizing agents, strong bases. Beside, its product categories are including Organic Building Blocks; Sulfonic/Sulfinic Acids; Sulfur Compounds.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.04; (4)ACD/LogD (pH 7.4): -2.04; (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: 2; (12)Polar Surface Area: 51.75; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 46.35 cm³; (15)Molar Volume: 145 cm³; (16)Polarizability: 18.37×10^-24 cm³; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.284 g/cm³; (19)Exact Mass: 186.035065; (20)MonoIsotopic Mass: 186.035065; (21)Topological Polar Surface Area: 62.8; (22)Heavy Atom Count: 12; (23)Complexity: 219.

Use of this chemical: 4-Ethylbenzenesulfonic acid could react to produce 4-ethyl-benzenesulfonyl chloride. This reaction could happen in the presence of the reagent of PCl₅.

When you are dealing with this kind of chemical, you should be cautious. This is corrosive which may destroy living tissue on contact, and it may causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Then take off immediately all contaminated clothing, and wash immediately after contact with skin. 

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC1=CC=C(C=C1)S(=O)(=O)O
(2)InChI: InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
(3)InChIKey: BRIXOPDYGQCZFO-UHFFFAOYSA-N