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| CAS No.: | 670-98-4 |
|---|---|
| Name: | METHYL BENZENESULFINATE |
| Article Data: | 45 |
| Molecular Structure: | |
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| Formula: | C7H8O2S |
| Molecular Weight: | 156.205 |
| Synonyms: | Copper (Ⅱ) benaenesulfinate; |
| Density: | 1.26 g/cm3 |
| Boiling Point: | 260.3 °C at 760 mmHg |
| Flash Point: | 111.2 °C |
| PSA: | 45.51000 |
| LogP: | 2.22130 |
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Specification
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 %.
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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%.
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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