2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

Base Information

• Chemical Name: 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
• CAS No.: 130-17-6
• Molecular Formula: C14H12N2O3S2
• Molecular Weight: 320.393
• Hs Code.: 2934999090
• European Community (EC) Number: 204-979-7
• NSC Number: 203387
• UN Number: 2811
• UNII: 3ZPZ8EA7RK
• DSSTox Substance ID: DTXSID0024501
• Nikkaji Number: J37.333H
• Wikidata: Q72440690
• ChEMBL ID: CHEMBL1339340
• Mol file: 130-17-6.mol

Synonyms:130-17-6;2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;2-(4-Aminophenyl)-6-methylbenzo[d]thiazole-7-sulfonic acid;Dehydrothio-p-toluidinesulfonic acid;2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid;p-(6-Methyl-7-sulfobenzothiazole)aniline;2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid;2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid;7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-;NSC 44566;3ZPZ8EA7RK;NSC 203387;2-(p-Aminophenyl)-6-methylbenzothiazolyl-7-sulfonic acid;7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-;CHEMBL1339340;DTXSID0024501;EINECS 204-979-7;NSC203387;NSC-203387;BRN 0313390;2-(4-Aminophenyl)-6-methyl-7-benzothiazole sulfonic acid;EC 204-979-7;2-27-00-00492 (Beilstein Handbook Reference);2-(4-Aminophenyl)-6-methylbenzothiazole sulfonic acid;NSC-44566;Dehydrothio-p-Toluidine sulfonic Acid;Dehydrothio-p-toluidine-3-sulfonic acid;Dehydrothio-p-toluidine-3-monosulfonic acid;Maybridge1_002523;UNII-3ZPZ8EA7RK;CBDivE_003585;CBDivE_008105;DivK1c_001275;SCHEMBL633557;D.T.S.;DTXCID804501;2-(4-Aminophenyl)-6-methylbenzthiazole-7-sulfonic acid;HMS548K15;Tox21_202468;BDBM50443527;MFCD00043906;STK677099;AKOS000668604;CDS1_000235;Dehydro Thio p-Toluidine, Sulfonic Acid;NCGC00091147-01;NCGC00091147-02;NCGC00260017-01;CAS-130-17-6;WLN: T56 BN DSJ CR DZ& FSWQ G1;CS-0324586;FT-0608579;4-(6-Methylbenzothiazol-2-yl)-anilin sulfat;A806031;W-108351;2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonicacid;2-(4-Aminophenyl)-6-methylbenzo[d]thiazole-7-sulfonicacid;2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLESULFONIC ACID;2-(4'-AMINOPHENYL)-6-METHYLBENZOTHIAZOLE-7-SULFONIC ACID;7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- (9CI);AMINOPHENYL)-6-METHYL-7-BENZOTHIAZOLE SULFONIC ACID, 2-(4-

Chemical Property of 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

Chemical Property:

• Appearance/Colour: Brownish-yellow powder
• Melting Point: 300 °C
• Refractive Index: 1.714
• PKA: -0.28±0.40(Predicted)
• PSA: 129.90000
• Density: 1.505 g/cm³
• LogP: 4.76260
• Storage Temp.: 2-8°C
• Water Solubility.: <0.1 g/100 mL at 22℃
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 320.02893460
• Heavy Atom Count: 21
• Complexity: 471
• Transport DOT Label: Poison

Purity/Quality:

99.9% ^*data from raw suppliers

2-(4-Aminophenyl)-6-methylbenzo[d]thiazole-7-sulfonicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, C
• Hazard Codes: Xn,C
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O

Technology Process of 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

There total 3 articles about 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic 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:

2-(4-aminophenyl)-6-methyl-1,3-benzothiazole (92-36-4) → 2-(4'-aminophenyl)-6-methylbenzothiazole-7-sulphonic acid (130-17-6)

Guidance literature:

With sulfur trioxide; at 0 ℃; for 2.2h; Reagent/catalyst; Temperature; Green chemistry; Industrial scale;

Reference yield:

→ 2-(4'-aminophenyl)-6-methylbenzothiazole-7-sulphonic acid (130-17-6)

Guidance literature:

With sulfuric acid;

Reference yield:

p-toluidine (106-49-0,12221-03-3) → 2-(4'-aminophenyl)-6-methylbenzothiazole-7-sulphonic acid (130-17-6)

Guidance literature:

Multi-step reaction with 2 steps

1: iron; sodium sulfide / 8 h / 165 °C / Green chemistry; Industrial scale

2: sulfur trioxide / 2.2 h / 0 °C / Green chemistry; Industrial scale

With sodium sulfide; sulfur trioxide; iron;

upstream raw materials:

p-toluidine

2-(4-aminophenyl)-6-methyl-1,3-benzothiazole

Refernces