5-Amino-2-methylbenzenesulfonic acid

Base Information

• Chemical Name: 5-Amino-2-methylbenzenesulfonic acid
• CAS No.: 118-88-7
• Deprecated CAS: 83156-57-4
• Molecular Formula: C7H9NO3S
• Molecular Weight: 187.219
• Hs Code.: 2921430090
• European Community (EC) Number: 204-282-8
• NSC Number: 22958,5586
• UNII: G90628U043
• DSSTox Substance ID: DTXSID0044523
• Nikkaji Number: J79.451A
• Wikidata: Q27278950
• ChEMBL ID: CHEMBL3185619
• Mol file: 118-88-7.mol

Synonyms:4-toluidine-3-sulfo acid;5-amino-2-methylbenzenesulfonic acid

Chemical Property of 5-Amino-2-methylbenzenesulfonic acid

Chemical Property:

• Appearance/Colour: light yellow crystalline powder
• Melting Point: >295°C (subl.)(lit.)
• Refractive Index: 1.6100 (estimate)
• Boiling Point: 500°C (rough estimate)
• PKA: -1.11±0.42(Predicted)
• PSA: 88.77000
• Density: 1.431 g/cm³
• LogP: 2.48590
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Sensitive.: Hygroscopic
• Solubility.: Aqueous Acid (Slightly, Heated, Sonicated), Aqueous Base (Slightly, Sonicated)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 187.03031432
• Heavy Atom Count: 12
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

5-Amino-2-methylbenzenesulfonicacid 97% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N)S(=O)(=O)O
• Uses: 4-Amino-2-sulfotoluene can be used to treat bacterial infections.

Technology Process of 5-Amino-2-methylbenzenesulfonic acid

There total 33 articles about 5-Amino-2-methylbenzenesulfonic 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: 98.75%

4-nitrotoluene-2-sulfonic acid (121-03-9) → 4-amino-toluene-2-sulfonic acid (118-88-7)

Guidance literature:

4-nitrotoluene-2-sulfonic acid; With iron(II,III) oxide; tetrabutylammomium bromide; iron; iron(II) chloride; In water; at 110 - 120 ℃; pH=7.5 - 8;

With ammonium hydroxide; In water; at 85 - 90 ℃; for 1.5h; pH=11.2 - 11.5;

With hydrogenchloride; In water; pH=2 - 3;

Reference yield: 94.6%

p-toluidine (106-49-0,12221-03-3) → 4-amino-toluene-2-sulfonic acid (118-88-7)

Guidance literature:

With sulfuric acid; In 1,2-dichloro-benzene; at 175 - 180 ℃; 3-5 h;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 4-hydroxyamino-toluene-2-sulfonic acid + N,N-dimethyl-aniline (121-69-7,77733-26-7) → 4-amino-toluene-2-sulfonic acid (118-88-7) + 4-dimethylamino-benzaldehyde (100-10-7)

Guidance literature:

in saurer Loesung und anschl. Kochen in ammoniakalischer Loesung;

upstream raw materials:

1-methyl-4-nitrobenzene

2-Amino-5-methylbenzenesulfonic acid

4-nitrotoluene-2-sulfonic acid

p-toluidine

Downstream raw materials:

4,4'-(9,10-dioxo-9,10-dihydro-anthracene-1,4-diyldiamino)-bis-toluene-2-sulfonic acid

4,4'-(4,8-dihydroxy-9,10-dioxo-9,10-dihydro-anthracene-1,4-diyldiamino)-bis-toluene-2-sulfonic acid

5-chloro-2-methylbenzenesulfonic acid

2-aminosulfonyl-4-chlorotoluene