52107-98-9

Basic information

• Product Name: Benzoyl chloride, 3-iodo-4-Methyl-
• Synonyms: Benzoyl chloride, 3-iodo-4-Methyl-;3-iodo-4-Methylbenzoyl chloride
• CAS NO: 52107-98-9
• Molecular Formula: C₈H₆ClIO
• Molecular Weight: 280.49011
• Mol File: 52107-98-9.mol
• Article Data: 41

Chemical Properties

• Boiling Point: 307.724°C at 760 mmHg
• Flash Point: 139.907°C
• Appearance: /
• Density: 1.819g/cm³
• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.621
• CAS DataBase Reference: Benzoyl chloride, 3-iodo-4-Methyl-(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoyl chloride, 3-iodo-4-Methyl-(52107-98-9)
• EPA Substance Registry System: Benzoyl chloride, 3-iodo-4-Methyl-(52107-98-9)

Safety Data

• Hazardous Substances Data: 52107-98-9(Hazardous Substances Data)

Usage

General Description

Benzoyl chloride, 3-iodo-4-Methyl- is a chemical compound that consists of a benzene ring with an attached carbonyl chloride group and a methyl group bearing an iodine atom. It is primarily used as a reagent in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and dyes. The presence of the benzoyl chloride group makes this compound useful in acylation reactions, while the 3-iodo-4-methyl substituents provide unique chemical properties for further functionalization. Benzoyl chloride, 3-iodo-4-Methyl- has applications in the production of various functional materials and can also serve as an important intermediate in the synthesis of more complex organic molecules. Additionally, it is important to handle and store this compound with care due to its corrosive and toxic nature.

InChI:InChI=1/C8H6ClIO/c1-5-2-3-6(8(9)11)4-7(5)10/h2-4H,1H3

Upstream product

• 79-37-8 oxalyl dichloride 
• 60710-80-7 5-cyano-2-methylaniline 
• 42872-79-7 3-iodo-4-methylbenzonitrile 
• 82998-57-0 3-iodo-4-toluic acid 

Downstream Products

• 269411-70-3 3-iodo-4-methyl-benzoic acid amide 
• 926036-42-2 3-iodo-4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide 
• 926923-20-8 N-(4-chloro-3-(trifluoromethyl)phenyl)-3-iodo-4-methylbenzamide 
• 1542265-55-3 N-(2-amino-4-(4-methyl-1H-imidazol-1-yl)phenyl)-3-iodo-4-methyl benzamide 

Relevant articles and documents

An efficient synthesis of nilotinib (AMN107)

A concise synthesis of AMN107, a compound currently undergoing several phase II/III clinical trials for chronic myelogenous leukemia is described. The new procedure reduces the number of synthetic steps from eight to four, with an overall yield of 65%. Georg Thieme Verlag Stuttgart.

Discovery of Potent Antiallergic Agents Based on ano-Aminopyridinyl Alkynyl Scaffold

Effective therapeutic agents are highly desired for immune-mediated allergic diseases. Herein, we report the design, synthesis, and structure-activity relationship of ano-aminopyridinyl alkyne series as novel orally bioavailable antiallergic agents, which

Accelerated Discovery of Novel Ponatinib Analogs with Improved Properties for the Treatment of Parkinson's Disease

Parkinson's disease (PD) is a debilitating and common neurodegenerative disease. New insights implicating c-Abl activation as a driving force in PD have opened a new drug development avenue for PD treatment beyond the symptomatic relief by L-DOPA. BCR-Abl inhibitors, which include nilotinib and ponatinib, have been found to inhibit this process, and nilotinib has shown improvement in outcomes in a 12-patient, nonrandomized trial. However, nilotinib is a potent inhibitor of hERG, a cardiac K+ channel whose inhibition increases risk of sudden death. We used our machine learning approach to predict novel molecules that would inhibit c-Abl while also having minimal liability against hERG. Of our six novel compounds tested, we identified two that had c-Abl potencies comparable to nilotinib, but with significantly improved profiles regarding the hERG channel. Our best compound exhibited a hERG IC50 of 12.1 μM (compared to nilotinib with an IC50 of 0.45 μM and ponatinib with IC50 of 0.767 μM). This work is a step forward for a machine learning enabled, multiparameter optimization of a chemical space and represents a significant advance in the development of novel Parkinson's therapies.