4-Iodobenzoyl isothiocyanate

Base Information

• Chemical Name: 4-Iodobenzoyl isothiocyanate
• CAS No.: 78225-76-0
• Molecular Formula: C8H4INOS
• Molecular Weight: 289.096
• DSSTox Substance ID: DTXSID80565703
• Mol file: 78225-76-0.mol

Synonyms:4-Iodobenzoyl isothiocyanate;78225-76-0;p-iodobenzoylisothiocyanate;SCHEMBL5824636;DTXSID80565703;PBHPSDCDASGGGC-UHFFFAOYSA-N;AKOS009548321;4-Iodo-1-benzenecarbonyl isothiocyanate

Chemical Property of 4-Iodobenzoyl isothiocyanate

Chemical Property:

• PSA: 61.52000
• LogP: 2.53420
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 288.90583
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)N=C=S)I

Technology Process of 4-Iodobenzoyl isothiocyanate

There total 4 articles about 4-Iodobenzoyl isothiocyanate 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%

ammonium thiocyanate (1147550-11-5) + 4-iodobenzoic acid chloride (1711-02-0) → p-iodobenzoylisothiocyanate (78225-76-0)

Guidance literature:

With PEG-400; In ethyl acetate; at 20 ℃;

DOI:10.1080/10426500500366434

Reference yield:

4-iodobenzoic acid (619-58-9) → p-iodobenzoylisothiocyanate (78225-76-0)

Guidance literature:

Multi-step reaction with 2 steps

1: bis(trichloromethyl) carbonate; N,N-dimethyl-formamide / dichloromethane / 3 h / 40 °C

2: PEG-400 / dichloromethane / 20 °C

With bis(trichloromethyl) carbonate; N,N-dimethyl-formamide; In dichloromethane;

DOI:10.1080/00397911.2010.548891

Reference yield:

potassium thioacyanate (333-20-0) + 4-iodobenzoic acid chloride (1711-02-0) → p-iodobenzoylisothiocyanate (78225-76-0)

Guidance literature:

With PEG-400; In dichloromethane; at 20 ℃;

DOI:10.1080/00397911.2010.548891

upstream raw materials:

ammonium thiocyanate

4-iodobenzoic acid chloride

4-iodobenzoic acid

potassium thioacyanate

Downstream raw materials:

C₁₆H₁₂I₂N₄O₂S₂

2,5-bis(4-iodobenzamido)-1,3,4-thiadiazole

N-(4-(N-(N-carbobenzoxy-L-phenylalanyl)sulfamoyl)-phenylcarbamothioyl)-4-iodobenzamide

Refernces

• 1、 Lin, Qi,Zhang, You-Ming,Li, Man-Lin,Wei, Tai-Bao. "Novel and efficient cyclization procedure for the synthesis of 2,5-disubstituted-1,3,4-thiadiazoles without using any ring-closing reagents". . p. 3251 - 3260. Retrieved 2012/09/10.