O-TOLUENESULFONYL CHLORIDE

The o-Toluenesulfonyl chloride with cas registry number of 133-59-5 is also known as 2-Toluenesulfonyl chloride. Both its systematic name and IUPAC name are the same which is called 2-methylbenzenesulfonyl chloride. It has the EINECS registry number which is 205-113-0. It is sensitive to moisture. And it belongs to the following categories: Intermediates of Dyes and Pigments; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. It is used for organic synthesis and saccharin production.

The physical properties about this chemical are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.65; (6)ACD/BCF (pH 7.4): 42.65; (7)ACD/KOC (pH 5.5): 510.9; (8)ACD/KOC (pH 7.4): 510.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 45.02 cm³; (14)Molar Volume: 142.3 cm³; (15)Surface Tension: 41 dyne/cm; (16)Density: 1.339 g/cm³; (17)Flash Point: 118.5 °C; (18)Enthalpy of Vaporization: 49 kJ/mol; (19)Boiling Point: 272.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0102 mmHg at 25°C; (21)Refractive index: 1.5580.

Preparation of o-Toluenesulfonyl chloride: this chemical can be prepared by diethyl-thiocarbamic acid S-o-tolyl ester with reagents 80 percent acetic acid, chlorine at temperature of 0 ℃. The yield is about 95%.

Uses of o-Toluenesulfonyl chloride: it can react with 2-nitro-aniline to prepare 2-methyl-N-(2-nitro-phenyl)-benzenesulfonamide with yield of 33 %.

When you are using this chemical, please be cautious about it as the following:
This chemical causes burns. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cl)(=O)c1ccccc1C;
(2)InChI: InChI=1/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3;
(3)InChIKey: HDECRAPHCDXMIJ-UHFFFAOYAT