Benodanil

Base Information

• Chemical Name: Benodanil
• CAS No.: 15310-01-7
• Molecular Formula: C13H10 I N O
• Molecular Weight: 323.133
• European Community (EC) Number: 239-352-7
• NSC Number: 100499
• UNII: 993ANP6B3R
• DSSTox Substance ID: DTXSID7041623
• Nikkaji Number: J9.997J
• Wikidata: Q19274959
• ChEMBL ID: CHEMBL1357627
• Mol file: 15310-01-7.mol

Synonyms:BAS 3170;benodanil

Chemical Property of Benodanil

Chemical Property:

• Vapor Pressure: 0.000266mmHg at 25°C
• Melting Point: 144-146℃
• Refractive Index: 1.7010 (estimate)
• Boiling Point: 323.2°Cat760mmHg
• PKA: 12.87±0.70(Predicted)
• Flash Point: 149.3°C
• PSA: 29.10000
• Density: 1.697g/cm³
• LogP: 3.61650
• Water Solubility.: 20mg/L(20 oC)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 322.98071
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

99% ^*data from raw suppliers

Benodanil PESTANAL ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
• Uses: Benodanil is a fungicide used to protect crops and prevent certain plant diseases and ilnesses from spreading. May contribute to specific cytotoxic and genotoxic effects.

Technology Process of Benodanil

There total 21 articles about Benodanil 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: 98.0%

2-Iodobenzoic acid (88-67-5) + aniline (62-53-3) → benodanil (15310-01-7)

Guidance literature:

2-Iodobenzoic acid; With thionyl chloride; for 7h; Reflux;

aniline; at 0 ℃;

DOI:10.1021/acs.joc.9b00452

Reference yield: 98.0%

2-Iodobenzoyl chloride (609-67-6) → benodanil (15310-01-7)

Guidance literature:

With triethylamine hydrochloride; triethylamine; aniline; In water; benzene;

Reference yield: 98.0%

2-Iodobenzoyl chloride (609-67-6) + triethylamine hydrochloride (554-68-7) → benodanil (15310-01-7)

Guidance literature:

With triethylamine; aniline; In water; benzene;

upstream raw materials:

2-Iodobenzoyl chloride

aniline

2-Iodobenzoic acid

anthranilic acid

Downstream raw materials:

N-phenyl benzoyl amide

N-phenyl-2-(2-phenylethynyl)benzamide

2-iodo-4'-pyrrolidinobenzophenone

N-[(dichlorofluoromethyl)thio]-2-iodo-N-phenyl-benzamide

Refernces

• 1、 Zhou, Liwei,Qiao, Shujia,Zhou, Fengru,Xuchen, Xinyu,Deng, Guobo,Yang, Yuan,Liang, Yun. "α-Oxocarboxylic Acids as Three-Carbon Insertion Units for Palladium-Catalyzed Decarboxylative Cascade Synthesis of Diverse Fused Heteropolycycles". . p. 2878 - 2883. Retrieved 2021/05/05.
• 2、 Jin, Lin,Luo, Jiajie,Qiao, Zhen,Wang, KeWei,Wei, Ningning,Zhang, Hongyi,Zhang, Yanru. "The Mpro structure-based modifications of ebselen derivatives for improved antiviral activity against SARS-CoV-2 virus". . . Retrieved 2021/11/09.