2-Methyl-4-nitrobenzenesulfonic acid

Base Information

• Chemical Name: 2-Methyl-4-nitrobenzenesulfonic acid
• CAS No.: 7434-70-0
• Molecular Formula: C7H7NO5S
• Molecular Weight: 217.202
• UNII: 3XXB406HA9
• DSSTox Substance ID: DTXSID90276131
• Wikidata: Q27258194
• Mol file: 7434-70-0.mol

Synonyms:2-methyl-4-nitrobenzenesulfonic acid;7434-70-0;Benzenesulfonic acid, 2-methyl-4-nitro-;3XXB406HA9;3-Nitrotoluene-6-sulfonic acid;o-Toluenesulfonic acid, 4-nitro-;UNII-3XXB406HA9;5-Nitro-o-toluene sulfonic acid;SCHEMBL468314;DTXSID90276131;XCSZUHHAYFILGO-UHFFFAOYSA-N;AC9650;MFCD00053618;SY263402;Q27258194

Chemical Property of 2-Methyl-4-nitrobenzenesulfonic acid

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 217.00449350
• Heavy Atom Count: 14
• Complexity: 314

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)O

Technology Process of 2-Methyl-4-nitrobenzenesulfonic acid

There total 7 articles about 2-Methyl-4-nitrobenzenesulfonic 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:

1-chloro-2-methyl-4-nitrobenzene (13290-74-9) → 2-methyl-4-nitrobenzenesulfonic acid (7434-70-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium sulfide; sulfur; sodium hydroxide / ethanol / 10 h / Reflux

2: dihydrogen peroxide; acetic acid / 2 h / Reflux

With sodium sulfide; dihydrogen peroxide; sulfur; acetic acid; sodium hydroxide; In ethanol;

DOI:10.1002/anie.201510236

Reference yield:

5-nitro-2-toluenesulfonyl chloride (21320-90-1) → 2-methyl-4-nitrobenzenesulfonic acid (7434-70-0)

Guidance literature:

With potassium hydroxide;

DOI:10.1002/hlca.19760590206

Reference yield:

1-methyl-3-nitrobenzene (99-08-1) → 5-nitro-toluene-3-sulfonic acid (65542-36-1) + 2-methyl-4-nitrobenzenesulfonic acid (7434-70-0)

Guidance literature:

With sulfuric acid; sulfur trioxide;

DOI:10.1002/hlca.193201501163

upstream raw materials:

1-methyl-3-nitrobenzene

bis-(2-methyl-4-nitro-phenyl)-disulfide

5-nitro-2-toluenesulfonyl chloride

1-chloro-2-methyl-4-nitrobenzene

Downstream raw materials:

5-nitro-2-toluenesulfonyl chloride

N,2-dimethyl-4-nitrobenzenesulfonamide

Refernces