| Identification | More | [Name]
3,4-DIFLUOROBENZENESULFONAMIDE | [CAS]
108966-71-8 | [Synonyms]
3,4-DIFLUOROBENZENESULFONAMIDE
3,4-DIFLUOROBENZENESULPHONAMIDE
BUTTPARK 21\07-17
Benzenesulfonamide, 3,4-difluoro-(9CI) | [Molecular Formula]
C6H5F2NO2S | [MDL Number]
MFCD00728800 | [Molecular Weight]
193.17 | [MOL File]
108966-71-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
89-93 °C (lit.) | [Boiling point ]
314.4±52.0 °C(Predicted) | [density ]
1.523±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
9.79±0.60(Predicted) | [color ]
White to Almost white | [InChI]
1S/C6H5F2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11) | [InChIKey]
VFVVRYNJTGHAIE-UHFFFAOYSA-N | [SMILES]
NS(=O)(=O)c1ccc(F)c(F)c1 | [CAS DataBase Reference]
108966-71-8(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Safety Statements ]
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HS Code ]
2935909099 | [Storage Class]
11 - Combustible Solids |
| Hazard Information | Back Directory | [Synthesis]
Step 2: Synthesis of 3,4-difluorobenzenesulfonamide (a-3); A solution of anhydrous dichloromethane (1.5 L) of crude 3,4-difluorobenzene-1-sulfonyl chloride (a-2) (200 g, 0.92 mol) was vented with ammonia (NH3) at -30 °C. After 10 minutes of venting, formation of a white viscous substance was observed. After 30 minutes of reaction, thin layer chromatography (TLC) analysis (unfolding agent ratio of ethyl acetate: petroleum ether = 1:2) showed completion of the reaction. Subsequently, the reaction mixture was concentrated under vacuum to give the crude product. The crude product was purified by column chromatography (eluent gradient of ethyl acetate: petroleum ether = 1:5 to 1:2, and finally pure ethyl acetate) to afford the pure 3,4-difluorobenzenesulfonamide (a-3) (170 g, yield ca. 92.8%) as a white solid, which could be used in the subsequent reaction without further purification.1H NMR (400 MHz, DMSO-d6): δ 7.82 (t , J=Hz, 1H), 7.67 (m, 2H), 7.52 (s, 1H). | [References]
[1] Patent: WO2008/75152, 2008, A1. Location in patent: Page/Page column 33; 34
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984
[3] Journal of Medicinal Chemistry, 1991, vol. 34, # 10, p. 3098 - 3105 |
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Sigma-Aldrich
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