3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide

Base Information

• Chemical Name: 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
• CAS No.: 909-63-7
• Molecular Formula: C₂₃H₂₅N₂S₂*I
• Molecular Weight: 520.501
• DSSTox Substance ID: DTXSID90920086
• Mol file: 909-63-7.mol

Synonyms:DTXSID90920086;3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide

Chemical Property of 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 65.29000
• Density: g/cm³
• LogP: 2.80400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 520.05039
• Heavy Atom Count: 28
• Complexity: 526

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CC1=[N+](C2=CC=CC=C2S1)CC)C=C3N(C4=CC=CC=C4S3)CC.[I-]

Technology Process of 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide

There total 2 articles about 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium 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: 40.0%

N-ethyl-2-methylbenzothiazolium iodide (3119-93-5) + Propionamid (79-05-0) → 3,3',9-triethylthiacarbocyanine iodide (909-63-7,34924-07-7,34953-93-0)

Guidance literature:

With pyridine; triethylamine; trichlorophosphate; In acetic anhydride; Heating;

Reference yield:

3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide (5260-37-7) + 2-ethyl-3-methyl-benzooxazolium; iodide (51301-45-2) → 3,3',9-triethylthiacarbocyanine iodide (909-63-7,34924-07-7,34953-93-0)

Guidance literature:

With triethylamine;

Reference yield:

3,3',9-triethylthiacarbocyanine iodide (909-63-7,34924-07-7,34953-93-0) → 1,3-Benzothiazole (95-16-9) + 2-Methylbenzothiazole (120-75-2) + 2-ethylbenzothiazole (936-77-6) + 2-propylbenzo[d]thiazole (17229-76-4) + o-ethylmercapto-N-ethylaniline

Guidance literature:

Mechanism; Product distribution; Heating; thermolysis;

DOI:10.1007/BF00506428

upstream raw materials:

3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide

2-ethyl-3-methyl-benzooxazolium; iodide

N-ethyl-2-methylbenzothiazolium iodide

Propionamid

Downstream raw materials:

1,3-Benzothiazole

2-Methylbenzothiazole

2-ethylbenzothiazole

2-propylbenzo[d]thiazole

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