3-Amino-4-methylbenzenesulfonic acid

Base Information

• Chemical Name: 3-Amino-4-methylbenzenesulfonic acid
• CAS No.: 618-03-1
• Molecular Formula: C7H9 N O3 S
• Molecular Weight: 187.219
• Hs Code.: 2921430090
• European Community (EC) Number: 210-540-0
• NSC Number: 7922
• UNII: FH9NY245CD
• DSSTox Substance ID: DTXSID2060676
• Nikkaji Number: J79.746D
• Wikidata: Q72492529
• Mol file: 618-03-1.mol

Synonyms:618-03-1;3-Amino-4-methylbenzenesulfonic acid;2-Aminotoluene-4-sulfonic acid;4-Methylmetanilic acid;Benzenesulfonic acid, 3-amino-4-methyl-;3-Amino-p-toluenesulfonic acid;p-Toluenesulfonic acid, 3-amino-;2-Amino-4-toluenesulfonic acid;2-Aminotoluene-4-sulphonic acid;FH9NY245CD;1-Amino-2-methyl-5-benzenesulfonic acid;NSC 7922;NSC-7922;EINECS 210-540-0;NSC7922;3-amino-4-methylbenzene-1-sulfonic acid;UNII-FH9NY245CD;SCHEMBL155923;2-Aminotoluene-4-suofonic acid;3-Amino-p-toluenesulphonic acid;DTXSID2060676;2-Amino Toluene-4-Sulfonic Acid;p-Toluenesulphonic acid, 3-amino-;3-Amino-4-methylbenzenesulfonicacid;STK372682;3-Amino-4-methylbenzenesulphonic acid;AKOS000520585;AC-11814;AC-11896;Benzenesulphonic acid, 3-amino-4-methyl-;FT-0611000;EN300-95357;W-105092

Chemical Property of 3-Amino-4-methylbenzenesulfonic acid

Chemical Property:

• Vapor Pressure: 0Pa at 25℃
• Refractive Index: 1.61
• Boiling Point: 374.86℃[at 101 325 Pa]
• PKA: -1.01±0.50(Predicted)
• PSA: 88.77000
• Density: 1.431 g/cm³
• LogP: 2.48590
• Water Solubility.: 17.4g/L at 17℃
• 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:

99.9% ^*data from raw suppliers

KH000253:2-AMINOTOLUENE-4-SULFONICACID 96 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)O)N

Technology Process of 3-Amino-4-methylbenzenesulfonic acid

There total 6 articles about 3-Amino-4-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: 94.0%

4-methyl-3-nitro-benzenesulfonic acid (97-06-3) → 3-amino-4-methylbenzenesulfonic acid (618-03-1)

Guidance literature:

With water; iron; acetic acid; In propan-1-ol; for 2h; Reflux;

DOI:10.1134/S1070428019080062

Reference yield:

2,2'-dimethyldianilinium sulfate (36717-39-2,63494-50-8,64346-06-1) → 3-amino-4-methylbenzenesulfonic acid (618-03-1) + 2-aminotoluene-5-sulfonic acid (98-33-9)

Guidance literature:

With sulfuric acid;

Reference yield:

1-methyl-2-nitrobenzene (88-72-2) → 3-amino-4-methylbenzenesulfonic acid (618-03-1)

Guidance literature:

Multi-step reaction with 2 steps

1: SO₃; sulfuric acid

2: ammonium sulfide

With ammonium sulfide; sulfuric acid; sulfur trioxide;

upstream raw materials:

4-methyl-3-nitro-benzenesulfonic acid

2,2'-dimethyldianilinium sulfate

sulfuric acid

o-toluidine

Downstream raw materials:

3-chloro-4-methylbenzenesulfonic acid

4-Amino-5-methylbenzene-1,2-disulfonic acid

anthranilic acid

2,3,5-trichloro-6-methyl-1,4-benzoquinone

Refernces

• 1、 -. "2,4-diamino-6-fluorotriazine disazo reactive dyestuffs". . . Retrieved 2008/06/13.
• 2、 -. "Triazinyl reactive dyes containing additional fiber reactive groups bound through the sulfonylalkylaminoalkylamino bridge". . . Retrieved 2008/06/13.