3-Bromobenzenesulfonamide

Base Information

• Chemical Name: 3-Bromobenzenesulfonamide
• CAS No.: 89599-01-9
• Molecular Formula: C6H6BrNO2S
• Molecular Weight: 236.089
• Hs Code.: 29350090
• European Community (EC) Number: 677-280-1
• DSSTox Substance ID: DTXSID80370490
• Nikkaji Number: J409.564B
• Wikidata: Q72451535
• ChEMBL ID: CHEMBL531249
• Mol file: 89599-01-9.mol

Synonyms:3-Bromobenzenesulfonamide;89599-01-9;3-bromobenzenesulphonamide;3-Bromobenzene-1-Sulfonamide;3-bromo-benzenesulfonamide;benzenesulfonamide, 3-bromo-;TCMDC-123819;MFCD00084903;3-bromanylbenzenesulfonamide;3-bromophenylsulfonamide;3-bromobenzene sulfonamide;3-bromobenzene-sulfonamide;SCHEMBL264103;CHEMBL531249;3-Bromobenzenesulfonamide, 97%;DTXSID80370490;MUBJNMWVQGHHLG-UHFFFAOYSA-N;BBL101937;STL555734;AKOS000147474;AB03164;AM87386;CS-W004130;PS-3032;SY010674;B5734;FT-0615197;EN300-124454;A836786;A843244;A861128;AN-652/43422937;J-200053;Z45415621

Chemical Property of 3-Bromobenzenesulfonamide

Chemical Property:

• Appearance/Colour: white powder
• Melting Point: 151-156 °C(lit.)
• Boiling Point: 375.8 °C at 760 mmHg
• PKA: 9.81±0.60(Predicted)
• Flash Point: 181.1 °C
• PSA: 68.54000
• Density: 1.754 g/cm³
• LogP: 2.87760
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.93026
• Heavy Atom Count: 11
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

3-Bromobenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)S(=O)(=O)N

Technology Process of 3-Bromobenzenesulfonamide

There total 3 articles about 3-Bromobenzenesulfonamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

3-Bromobenzenesulfonyl chloride (2905-24-0) → 3-bromobenzenesulfonamide (89599-01-9)

Guidance literature:

With ammonium hydroxide; In dichloromethane; water; at 20 ℃; for 6.5h; Cooling with ice;

Reference yield: 67.0%

3-bromo-(N-tert-butyl)benzenesulfonamide (308283-47-8) → 3-bromobenzenesulfonamide (89599-01-9)

Guidance literature:

With iodine; aluminium; In acetonitrile; at 80 ℃; for 18h; chemoselective reaction;

DOI:10.1021/acs.joc.1c03133

Reference yield:

→ 3-bromobenzenesulfonamide (89599-01-9)

Guidance literature:

upstream raw materials:

3-Bromobenzenesulfonyl chloride

3-bromo-(N-tert-butyl)benzenesulfonamide

Downstream raw materials:

3-(3-hydroxyprop-1-ynyl)benzenesulfonamide

2-(3-sulfamoylphenyl)pyrrole-1-carboxylic acid tert-butyl ester

2-methyl-5-(3-sulfamoyl-phenylamino)-thiazole-4-carboxylic acid ethyl ester

N-methyl-3-bromobenzenesulfonamide

Refernces

• 1、 -. "NOVEL N-ACYL-ARYLSULFONAMIDE DERIVATIVES AS AMINOACYL-TRNA SYNTHETASE INHIBITORS". Page/Page column 18; 19. . Retrieved 2016/09/22.
• 2、 Tang, Guozhi,Lin, Xianfeng,Qiu, Zongxing,Li, Wentao,Zhu, Lei,Wang, Lisha,Li, Shaohua,Li, Haodong,Lin, Wenbin,Yang, Mei,Guo, Tao,Chen, Li,Lee, Daniel,Wu, Jim Z.,Yang, Wengang. "Design and synthesis of benzenesulfonamide derivatives as potent anti-influenza hemagglutinin inhibitors". supporting information; experimental part. p. 603 - 607. Retrieved 2011/10/09.