2-Methyl-5-nitrobenzenesulfonic acid

Base Information

• Chemical Name: 2-Methyl-5-nitrobenzenesulfonic acid
• CAS No.: 121-03-9
• Molecular Formula: C7H7NO5S
• Molecular Weight: 217.202
• Hs Code.: 2904909090
• European Community (EC) Number: 204-445-3
• NSC Number: 9580
• UNII: JBO1Z0PMOH
• DSSTox Substance ID: DTXSID4026975
• Nikkaji Number: J10.070F,J301.855E
• Wikidata: Q27135631
• Metabolomics Workbench ID: 64926
• ChEMBL ID: CHEMBL3183957
• Mol file: 121-03-9.mol

Synonyms:4-nitrotoluene-2-sulfonic acid;p-nitrotoluene-o-sulfonic acid

Chemical Property of 2-Methyl-5-nitrobenzenesulfonic acid

Chemical Property:

• Vapor Pressure: 0Pa at 20℃
• Melting Point: 135 °C
• Refractive Index: 1.596
• Boiling Point: 500oC
• PKA: -1.14±0.33(Predicted)
• PSA: 108.57000
• Density: 1.547 g/cm³
• LogP: 2.75390
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Methanol (Slightly), Water (Slightly)
• Water Solubility.: 667g/L at 23℃
• 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:

99% ^*data from raw suppliers

5-Nitro-o-toluenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 34-41-43-36-22
• Safety Statements: 26-36/37/39-39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrobenzesulfonic Acids
• Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
• Uses: 5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.

Technology Process of 2-Methyl-5-nitrobenzenesulfonic acid

There total 13 articles about 2-Methyl-5-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: 96.0%

1-methyl-4-nitrobenzene (99-99-0) → 4-nitrotoluene-2-sulfonic acid (121-03-9)

Guidance literature:

With sulfuric acid; at 75 ℃; for 1h;

DOI:10.3390/80300318

Reference yield: 55.0%

2,2-dimethyl-propanol-1 (75-84-3) + 2-methyl-5-nitrobenzene-1-sulfonyl chloride (121-02-8) → 4-nitrotoluene-2-sulfonic acid (121-03-9)

Guidance literature:

With pyridine; In 1,4-dioxane;

Reference yield:

4,4'-dinitrostilbene 2,2'-disulfonic acid (1211962-72-9,128-42-7) → formic acid (64-18-6) + 4-nitrotoluene-2-sulfonic acid (121-03-9)

Guidance literature:

upstream raw materials:

4-methylisopropylbenzene

1-methyl-4-nitrobenzene

toluene

sulfuric acid

Downstream raw materials:

1-methyl-4-isopropyl-1,3-cyclohexadiene

2-chloro-4-nitrotoluene

2-bromo-4-nitrotoluene

4-amino-toluene-2-sulfonic acid