METHYL BENZENESULFINATE

The CAS registry number of Benzenesulfinic acid,methyl ester is 670-98-4. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds. This chemical is also named as Copper (Ⅱ) benaenesulfinate. In addition, its molecular formula is C₇H₈O₂S and molecular weight is 156.2. Its systematic name and IUPAC name are the same which is called methyl benzenesulfinate.

Physical properties about this chemical are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87 ; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 2.71; (7)ACD/KOC (pH 5.5): 70.99; (8)ACD/KOC (pH 7.4): 70.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 41.99 cm³; (14)Molar Volume: 123.3 cm³; (15)Surface Tension: 55.8 dyne/cm; (16)Density: 1.26 g/cm³; (17)Flash Point: 111.2 °C; (18)Enthalpy of Vaporization: 47.78 kJ/mol; (19)Boiling Point: 260.3 °C at 760 mmHg; (20)Vapour Pressure: 0.02 mmHg at 25°C.

Preparation: this chemical can be prepared by benzenesulfinyl chloride and chlorosulfurous acid methyl ester. This reaction will need reagent hexamethyldisiloxane and catalyst dimethyl sulfoxide. The reaction time is 8 hours at ambient temperature. The yield is about 86 %.

Uses of benzenesulfinic acid methyl ester: it can be used to produce benzenesulfinic acid ethyl ester at ambient temperature. It will need catalyst N-bromosuccinimide with reaction time of 30 hours. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(OC)c1ccccc1
(2)InChI: InChI=1/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
(3)InChIKey: PSNSVDSRLUYDKF-UHFFFAOYAX