2-[(3-Nitrophenyl)sulfonyl]acetic acid

Base Information

• Chemical Name: 2-[(3-Nitrophenyl)sulfonyl]acetic acid
• CAS No.: 3937-95-9
• Molecular Formula: C₈H₇NO₆S
• Molecular Weight: 245.213
• DSSTox Substance ID: DTXSID401282875
• Mol file: 3937-95-9.mol

Synonyms:2-[(3-Nitrophenyl)sulfonyl]acetic acid;3937-95-9;DTXSID401282875

Chemical Property of 2-[(3-Nitrophenyl)sulfonyl]acetic acid

Chemical Property:

• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 244.99940812
• Heavy Atom Count: 16
• Complexity: 378

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)CC(=O)O)[N+](=O)[O-]

Technology Process of 2-[(3-Nitrophenyl)sulfonyl]acetic acid

There total 6 articles about 2-[(3-Nitrophenyl)sulfonyl]acetic acid 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: 91.8%

3-nitrobenzenesulfinic acid (13257-95-9) + bromoacetic acid (79-08-3) → 3-Nitrophenylsulfonylessigsaeure (3937-95-9)

Guidance literature:

With sodium hydroxide; In water; for 8h; Heating;

DOI:10.1002/hlca.19810640618

Reference yield:

3-nitrothiophenol (3814-18-4) → 3-Nitrophenylsulfonylessigsaeure (3937-95-9)

Guidance literature:

Multi-step reaction with 2 steps

1: OH^- / H₂O

2: aq. H₂O₂, AcOH

With hydroxide; dihydrogen peroxide; acetic acid; In water;

DOI:10.1021/jo01019a043

Reference yield:

benzenesulfonylacetic acid (3959-23-7) → 3-Nitrophenylsulfonylessigsaeure (3937-95-9)

Guidance literature:

With sulfuric acid; potassium nitrate; at 90 ℃;

upstream raw materials:

benzenesulfonylacetic acid

3-nitrobenzenesulfinic acid

bromoacetic acid

(3-nitro-phenylsulfanyl)-acetic acid

Downstream raw materials:

1-methanesulfonyl-3-nitro-benzene

3-(methylsulfonyl)aniline