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111248-89-6

111248-89-6 Structure

111248-89-6 Structure
IdentificationBack Directory
[Name]

1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE
[CAS]

111248-89-6
[Synonyms]

1,3-dihydro-2,1-benzothiazole 2,2-dioxide
1,3-dihydrobenzo[c]isothiazole 2,2-dioxide
1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE
2,1-Benzisothiazole, 1,3-dihydro-, 2,2-dioxide
[Molecular Formula]

C7H7NO2S
[MOL File]

111248-89-6.mol
[Molecular Weight]

169.2
Chemical PropertiesBack Directory
[Boiling point ]

311.3±45.0 °C(Predicted)
[density ]

1.396±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

8.89±0.20(Predicted)
[Appearance]

Light yellow to orange Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE(111248-89-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

Benzenemethanesulfonamide, 2-chloro-

89665-79-2

1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE

111248-89-6

Using (2-chlorophenyl)methanesulfonamide (450 mg, 2.19 mmol) as starting material, tris(dibenzylideneacetone)dipalladium (100 mg, 0.109 mmol), 2-di-tert-butylphosphino-2',4',6'-triisopropylbiphenyl (186 mg, 0.438 mmol), and potassium carbonate (605 mg, 4.38 mmol) were added in a microwave reaction flask, followed by addition of tetrahydrofuran (THF, 8.8 mL) as solvent. The reaction mixture was stirred at 80 °C for 13 hours. Upon completion of the reaction, the reaction was quenched with saturated ammonium chloride solution. Subsequently, the solvent was removed by rotary evaporator and the obtained residue was purified by column chromatography (eluent: cyclohexane/acetone) to give the final 1,3-dihydro-2,1-benzisothiazole-2,2-dioxide as a white solid (296 mg, 80% yield). The product was characterized by 1H NMR (500 MHz, CDCl3): δ = 7.31-7.26 (m, 1H), 7.26-7.23 (m, 1H), 7.07 (td, J = 7.6, 0.9 Hz, 1H), 6.90 (d, J = 8.0 Hz, 1H), 6.48 (bs, 1H), 4.39 (s, 2H).HPLC analysis (Method C) showed retention time Rt = 1.69 min.

[References]

[1] Patent: WO2014/63778, 2014, A1. Location in patent: Page/Page column 43
[2] Patent: WO2015/144290, 2015, A1. Location in patent: Page/Page column 87
[3] Patent: US2016/16951, 2016, A1. Location in patent: Paragraph 0245; 0247
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 1078 - 1101
[5] Journal of Heterocyclic Chemistry, 1986, vol. 23, p. 1645 - 1649
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