2-Iodobenzothiazole

Base Information

• Chemical Name: 2-Iodobenzothiazole
• CAS No.: 1123-99-5
• Molecular Formula: C7H4 I N S
• Molecular Weight: 261.086
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20356652
• Nikkaji Number: J1.626.035E
• Wikidata: Q82136145
• ChEMBL ID: CHEMBL527446
• Mol file: 1123-99-5.mol

Synonyms:2-iodobenzothiazole;1123-99-5;2-IODOBENZO[D]THIAZOLE;2-iodo-1,3-benzothiazole;GNF-Pf-449;MFCD00971971;2-Iodo-Benzothiazole;CHEMBL527446;SCHEMBL3908559;DTXSID20356652;AKOS015853595;CS-W005648;AC-27304;AS-19497;SY040107;FT-0645742;I0938;EN300-3253296;A894593

Chemical Property of 2-Iodobenzothiazole

Chemical Property:

• Melting Point: 77.0 to 81.0 °C
• Boiling Point: 318.3±25.0 °C(Predicted)
• PKA: 0.01±0.10(Predicted)
• PSA: 41.13000
• Density: 2.034±0.06 g/cm3(Predicted)
• LogP: 2.90090
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 260.91092
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Iodobenzo[d]thiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)I

Technology Process of 2-Iodobenzothiazole

There total 14 articles about 2-Iodobenzothiazole 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: 99.0%

1,3-Benzothiazole (95-16-9) → 2-iodobenzothiazole (1123-99-5)

Guidance literature:

With 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane; sodium t-butanolate; In N,N-dimethyl-formamide; at 20 ℃; Reagent/catalyst; Solvent; Catalytic behavior;

DOI:10.1039/c7ob03081a

Reference yield: 98.0%

(2-isocyanophenyl)(methyl)sulfane (175694-99-2) → 2-iodobenzothiazole (1123-99-5)

Guidance literature:

With iodine; In tetrahydrofuran; at 80 ℃; for 0.25h; Temperature; Solvent;

DOI:10.1021/acs.joc.1c02747

Reference yield: 98.0%

→ 2-iodobenzothiazole (1123-99-5)

Guidance literature:

upstream raw materials:

2-amino-benzthiazole

1-benzothiazol-2-yl-2,4,6-triphenyl-pyridinium; iodide

1,3-Benzothiazole

2-chlorobenzo[d][1,3]thiazole

Downstream raw materials:

2-isopropyl-benzothiazole

2-Trifluorvinyl-benzthiazol

2-(4-isopropyl-phenylethynyl)-benzothiazole

2-(4-phenoxy-phenylethynyl)-benzothiazole

Refernces

• 1、 Hedidi, Madani,Bentabed-Ababsa, Ghenia,Derdour, A?cha,Roisnel, Thierry,Dorcet, Vincent,Chevallier, Floris,Picot, Laurent,Thiéry, Valérie,Mongin, Florence. "Synthesis of C,N′-linked bis-heterocycles using a deprotometalation-iodination-N-arylation sequence and evaluation of their antiproliferative activity in melanoma cells". . p. 3498 - 3507. Retrieved 2014.
• 2、 Kremer, Adrian,Aurisicchio, Claudia,Deleo, Federica,Ventura, Barbara,Wouters, Johan,Armaroli, Nicola,Barbieri, Andrea,Bonifazi, Davide. "Walking Down the Chalcogenic Group of the Periodic Table: From Singlet to Triplet Organic Emitters". . p. 15377 - 15387. Retrieved 2015.
• 3、 Balkenhohl, Moritz,Ziegler, Dorothée S.,Desaintjean, Alexandre,Bole, Leonie J.,Kennedy, Alan R.,Hevia, Eva,Knochel, Paul. "Preparation of Polyfunctional Arylzinc Organometallics in Toluene by Halogen/Zinc Exchange Reactions". supporting information. p. 12898 - 12902. Retrieved 2019/07/31.