Benzenesulfonylchloride, 2,4,6-trimethyl-

The Benzenesulfonylchloride, 2,4,6-trimethyl-, with the cas registry number 773-64-8, has the IUPAC name of 2,4,6-trimethylbenzenesulfonyl chloride. Being a kind of white to grey crystalline powder, it is insoluble in water and sensitive to moisture. Its product categories are various, including Carboxylic; Benzene derivates; Biochemistry; Condensation & Active Esterification; Condensing Agents (DNA / RNA Synthesis); Nucleosides, Nucleotides & Related Reagents; Protecting Agents, Phosphorylating Agents & Condensing Agents; Protection & Derivatization Reagents (for Synthesis); Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry. As to its usage, it is usually applied in cyclization reagent and other organic synthesis.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 213.44; (6)ACD/BCF (pH 7.4): 213.44; (7)ACD/KOC (pH 5.5): 1617.72; (8)ACD/KOC (pH 7.4): 1617.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 54.27 cm³; (15)Molar Volume: 174.9 cm³; (16)Polarizability: 21.51× 10^-24 cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 137.1 °C; (20)Enthalpy of Vaporization: 52.17 kJ/mol; (21)Boiling Point: 303.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0017 mmHg at 25°C; (23)Exact Mass: 218.016828; (24)MonoIsotopic Mass: 218.016828; (25)Topological Polar Surface Area: 42.5; (26)Heavy Atom Count: 13; (27)Formal Charge: 0; (28)Complexity: 256.

The production method of this chemical: Firstly, add 30g(0.25mol) sym-trimethylbenzene into the 80g(0.69mol) chlorosulfonic acid with the temp. of 0 °C within 0.5 hour while keeping stirring, and then continue to stir for about 0.5 hour; Seconldy, add the reaction mixture into the smashed ice to get 50g Benzenesulfonylchloride, 2,4,6-trimethyl-, with the yield of 92%.

When you are dealing with this chemical, please be cautious. Being among the corrosive Chemicals, it may destroy living tissue on contact. If contact with water, it will liberates toxic gas, and then it may causes burns. Therefore, you could take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and if any accident, take off immediately all contaminated clothing. 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). Besides, remember not to breathe dust.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)Cl)C
(2)InChI: InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3
(3)InChIKey: PVJZBZSCGJAWNG-UHFFFAOYSA-N