alpha-Toluenesulfonyl chloride

The IUPAC name of this chemical is phenylmethanesulfonyl chloride. With the CAS registry number 1939-99-7, it is also named as Toluene-alpha-sulphonyl chloride. The product's categories are Pharmaceutical Intermediates; Benzene derivatives; Benzenesulfonyl chloride. It is almost white crystalline powder which can decompose when contact with water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.9; (6)ACD/BCF (pH 7.4): 19.9; (7)ACD/KOC (pH 5.5): 295.99; (8)ACD/KOC (pH 7.4): 295.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 45.03 cm³; (14)Molar Volume: 138.1 cm³; (15)Polarizability: 17.85×10^-24 cm³; (16)Surface Tension: 49 dyne/cm; (17)Enthalpy of Vaporization: 50.63 kJ/mol; (18)Vapour Pressure: 0.0041 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 189.985528; (21)MonoIsotopic Mass: 189.985528; (22)Topological Polar Surface Area: 42.5; (23)Heavy Atom Count: 11; (24)Complexity: 199.

Preparation of Benzenemethanesulfonylchloride: It can be obtained by 2-benzyl-isothiourea; hydrochloride. This reaction needs reagent aqueous acetic acid chlorine.
 

Uses of Benzenemethanesulfonylchloride: It can react with methanol to get phenyl-methanesulfonic acid methyl ester. This reaction needs reagent Et₃N and solvent benzene.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure.
1. SMILES:O=S(Cl)(=O)Cc1ccccc1
2. InChI:InChI=1/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 
3. InChIKey:OAHKWDDSKCRNFE-UHFFFAOYAR