3-Methylbenzothiazolium iodide

Base Information

• Chemical Name: 3-Methylbenzothiazolium iodide
• CAS No.: 2786-31-4
• Molecular Formula: C8H8 N S . I
• Molecular Weight: 277.129
• Hs Code.: 2934999090
• European Community (EC) Number: 220-505-1
• NSC Number: 141732
• DSSTox Substance ID: DTXSID20883892
• Mol file: 2786-31-4.mol

Synonyms:3-Methylbenzothiazolium iodide;2786-31-4;Benzothiazolium, 3-methyl-, iodide (1:1);3-methyl-1,3-benzothiazol-3-ium iodide;3-methyl-1,3-benzothiazol-3-ium;iodide;Benzothiazole methiodide;3-Methylbenzo[d]thiazol-3-ium iodide;n-methylbenzothiazolium iodide;Benzothiazolium, 3-methyl-, iodide;3-METHYLBENZOTHIAZOLIUMIODIDE;C8H8NS.I;SCHEMBL2234372;C8-H8-N-S.I;DTXSID20883892;EINECS 220-505-1;MFCD00050297;NSC141732;AKOS001017083;NSC 141732;NSC-141732;AS-64476;CS-0112720;FT-0616131;M1131;D91446;Z56791134

Chemical Property of 3-Methylbenzothiazolium iodide

Chemical Property:

• Melting Point: 204 °C
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 32.12000
• Density: g/cm³
• LogP: -1.27020
• Sensitive.: Light Sensitive
• Solubility.: Soluble in hot methanol- almost transparency.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 276.94222
• Heavy Atom Count: 11
• Complexity: 126

Purity/Quality:

97% ^*data from raw suppliers

3-Methylbenzothiazolium Iodide ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=CSC2=CC=CC=C21.[I-]
• Uses: 3-Methylbenzothiazolium iodide, is used as a pharmaceutical intermediate and also in organic chemical synthesis.

Technology Process of 3-Methylbenzothiazolium iodide

There total 11 articles about 3-Methylbenzothiazolium iodide 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: 99.8%

1,3-Benzothiazole (95-16-9) + methyl iodide (74-88-4) → 3-methylbenzothiazolium iodide (2786-31-4)

Guidance literature:

for 24h; Ambient temperature;

DOI:10.1021/jo00017a010

Reference yield: 95.0%

3-methyl-2-(1-methyl-1-hydroxy)benzothiazolium iodide (104151-42-0) → 3-methylbenzothiazolium iodide (2786-31-4) + acetophenone (98-86-2)

Guidance literature:

With potassium carbonate; In hexane; water; at 60 ℃; for 2h; Mechanism; Product distribution; other benzothiazolium salts, other bases, var. solvents, var. temp.;

Reference yield:

bis(N-methylbenzothiazolinylidene) (2786-70-1) → 3-methylbenzothiazolium iodide (2786-31-4)

Guidance literature:

With hydrogen iodide;

upstream raw materials:

1,3-Benzothiazole

methyl iodide

formic acid

2-(methylamino)benzenethiol

Downstream raw materials:

3-heptyl-5-(3-methyl-2,3-dihydro-benzothiazol-2-yl)-1-phenyl-2-thioxo-imidazolidin-4-one

1-methyl-2-(3-methyl-3H-benzothiazol-2-ylidenemethyl)-quinolinium; iodide

4-methyl-2-phenyl-2H-1,4-benzothiazine-⁽³⁾-one

2-diphenylamino-5-(3-methyl-2,3-dihydro-benzothiazol-2-yl)-thiazol-4-one