6-Iodobenzo[d]thiazole-2(3H)-thione

Base Information

• Chemical Name: 6-Iodobenzo[d]thiazole-2(3H)-thione
• CAS No.: 54420-94-9
• Molecular Formula: C7H4INS2
• Molecular Weight: 293.14783
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20514699
• Wikidata: Q82375188
• Mol file: 54420-94-9.mol

Synonyms:54420-94-9;6-Iodobenzo[d]thiazole-2(3H)-thione;6-IODO-2-MERCAPTOBENZOTHIAZOLE;6-iodo-3H-1,3-benzothiazole-2-thione;6-Iodobenzo[d]thiazole-2-thiol;6-IODO-1,3-BENZOTHIAZOLE-2-THIOL;C7H4INS2;SCHEMBL1094500;DTXSID20514699;IGDQXUDOZWGHCX-UHFFFAOYSA-N;MFCD02671016;AKOS015854012;AKOS016014959;6-Iodo-1,3-benzothiazole-2(3H)-thione;BS-28580;CS-0435003;E84150

Chemical Property of 6-Iodobenzo[d]thiazole-2(3H)-thione

Chemical Property:

• PSA: 79.93000
• LogP: 3.18960
• Storage Temp.: Room temperature.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 292.88299
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

6-Iodobenzo[d]thiazole-2(3H)-thione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=C1I)SC(=S)N2

Technology Process of 6-Iodobenzo[d]thiazole-2(3H)-thione

There total 5 articles about 6-Iodobenzo[d]thiazole-2(3H)-thione 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: 100.0%

2-fluro-4-iodoaniline (29632-74-4) + sodium O-ethyl dithiocarbonate (140-90-9) → 6-iodobenzo[d]thiazole-2-thiol (54420-94-9)

Guidance literature:

In N,N-dimethyl-formamide; at 95 ℃; for 5h;

Reference yield:

2-fluro-4-iodoaniline (29632-74-4) + potassium ethyl xanthogenate (140-89-6) → 6-iodobenzo[d]thiazole-2-thiol (54420-94-9)

Guidance literature:

2-fluro-4-iodoaniline; potassium ethyl xanthogenate; In N,N-dimethyl-formamide; at 95 ℃; for 5h;

With hydrogenchloride; In water; N,N-dimethyl-formamide; at 20 - 30 ℃;

Reference yield:

(6-iodo-2-benzothiazolyl)disulfide (337960-36-8) → 6-iodobenzo[d]thiazole-2-thiol (54420-94-9)

Guidance literature:

(6-iodo-2-benzothiazolyl)disulfide; With sodiumsulfide nonahydrate; In water;

With acetic acid; In water;

DOI:10.1021/jo100359q

upstream raw materials:

6-aminobenzo[d]thiazole-2(3H)-thione

2-fluro-4-iodoaniline

potassium ethyl xanthogenate

(6-iodo-2-benzothiazolyl)disulfide

Downstream raw materials:

2-chloro-6-iodobenzothiazole

{2-[2-chloro-4-(6-iodo-benzothiazol-2-ylsulfanylmethyl)-phenoxy]-ethyl}-diethyl-amine

Refernces

• 1、 Hrobarikova, Veronika,Hrobarik, Peter,Gajdos, Peter,Fitilis, Ioannis,Fakis, Mihalis,Persephonis, Peter,Zahradnik, Pavol. "Benzothiazole-based fluorophores of donor-π-acceptor-π-donor type displaying high two-photon absorption". experimental part. p. 3053 - 3068. Retrieved 2010/07/15.