ChemicalBook--->CAS DataBase List--->3118-68-1

3118-68-1

3118-68-1 Structure

3118-68-1 Structure
IdentificationBack Directory
[Name]

3-Cyanobenzenesulfonamide
[CAS]

3118-68-1
[Synonyms]

3-Sulfamoylbenzonitrile
3-Cyanobenzenesulfonamide
Benzenesulfonamide 3-cyano-
3-cyanobenzene-1-sulfonaMide
3-Cyanobenzenesulfonamide, 98%,
Benzenesulfonamide, 3-cyano- (9CI)
[Molecular Formula]

C7H6N2O2S
[MDL Number]

MFCD02089633
[MOL File]

3118-68-1.mol
[Molecular Weight]

182.2
Chemical PropertiesBack Directory
[Melting point ]

151-153°C
[Boiling point ]

392.5±44.0 °C(Predicted)
[density ]

1.47±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

powder
[pka]

9.56±0.60(Predicted)
[Appearance]

Light brown to brown Solid
[InChI]

1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)
[InChIKey]

LTOFQPCBIZPXFH-UHFFFAOYSA-N
[SMILES]

NS(=O)(=O)c1cccc(c1)C#N
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

7/9-22-24/25-26-36/37-38-51
[RIDADR ]

UN3439
[WGK Germany ]

3
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

2935909099
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Spectrum DetailBack Directory
[Spectrum Detail]

3-Cyanobenzenesulfonamide(3118-68-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

3-Cyanobenzene-1-sulfonyl chloride

56542-67-7

3-Cyanobenzenesulfonamide

3118-68-1

The general procedure for the synthesis of 3-cyanobenzenesulfonamide from 3-cyanobenzenesulfonyl chloride is as follows: an excess of ammonia (22 mL) was added to a solution of acetonitrile (22 mL) containing 3-cyanobenzenesulfonyl chloride (1.0 g, 4.97 mmol) and the reaction mixture was stirred overnight at room temperature. Upon completion of the reaction, the reaction mixture was concentrated and the resulting solid was washed with water to give 500 mg of product. The aqueous phase could be extracted with ethyl acetate, dried over anhydrous magnesium sulfate and filtered, and the solvent was evaporated to give 400 mg of product. This portion of the product was combined with the previously obtained solid to give a total yield of 0.90 g in 99% yield.

[References]

[1] Patent: WO2009/24585, 2009, A2. Location in patent: Page/Page column 77
[2] Patent: WO2009/80663, 2009, A1. Location in patent: Page/Page column 119
[3] Patent: US2006/173183, 2006, A1. Location in patent: Page/Page column 86
[4] Patent: WO2006/128184, 2006, A2. Location in patent: Page/Page column 160
[5] Patent: CN107098846, 2017, A. Location in patent: Paragraph 2475; 2477; 2478
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