116248-39-6

Basic information

• Product Name: 1-Methyl-5-nitro-2-((phenylsulfonyl)methyl)-1H-imidazole
• Synonyms: 1-Methyl-5-nitro-2-((phenylsulfonyl)methyl)-1H-imidazole
• CAS NO: 116248-39-6
• Molecular Formula: C₁₁H₁₁N₃O₄S
• Molecular Weight: 281.31
• Mol File: 116248-39-6.mol
• Article Data: 2

Chemical Properties

• Melting Point: 183 °C (decomp)
• Boiling Point: 564.3°C at 760 mmHg
• Flash Point: 295.1°C
• Appearance: /
• Density: 1.4422 (rough estimate)
• Vapor Pressure: 3.56E-12mmHg at 25°C
• Refractive Index: 1.6320 (estimate)
• PKA: 0.93±0.25(Predicted)
• CAS DataBase Reference: 1-Methyl-5-nitro-2-((phenylsulfonyl)methyl)-1H-imidazole(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Methyl-5-nitro-2-((phenylsulfonyl)methyl)-1H-imidazole(116248-39-6)
• EPA Substance Registry System: 1-Methyl-5-nitro-2-((phenylsulfonyl)methyl)-1H-imidazole(116248-39-6)

Safety Data

• Hazardous Substances Data: 116248-39-6(Hazardous Substances Data)

Usage

Chemical class

Imidazole derivatives

Explanation

Different sources of media describe the Explanation of 116248-39-6 differently. You can refer to the following data:
1. It is a compound derived from the imidazole ring structure.
2. It contains a nitro group (-NO2) in the imidazole ring.
3. A methyl group (-CH3) is attached to the imidazole ring at the first position.
4. A phenylsulfonylmethyl group (-CH2-SO2-C6H5) is attached to the imidazole ring at the second position.
5. Due to its biological activity, it can be used in the development of new drugs and agrochemical products.
6. It may exhibit activity against bacteria, fungi, and protozoa, making it useful in treating infectious diseases.
7. The compound's potential antibacterial, antifungal, and antiprotozoal properties make it a candidate for new drug development.
8. The compound can be used as a starting material or intermediate in organic synthesis, enabling the creation of new molecules with various properties and applications.

Subclass

Nitroimidazole

Methyl group position

1-position

Phenylsulfonylmethyl group position

2-position

Potential applications

Pharmaceutical and agrochemical fields

Biological activities

Antibacterial, antifungal, and antiprotozoal properties

Use in drug development

Treating infectious diseases

Role in organic synthesis

Building block for new molecules

InChI:InChI=1/C11H11N3O4S/c1-13-10(12-7-11(13)14(15)16)8-19(17,18)9-5-3-2-4-6-9/h2-7H,8H2,1H3

Upstream product

• 3034-42-2 1-methyl-5-nitro-1H-imidazole 
• 7205-98-3 chloromethyl phenyl sulfone 
• 350-46-9 4-Fluoronitrobenzene 
• 100-17-4 para-methoxynitrobenzene 

Relevant articles and documents

Reactions of nitroheteroarenes with carbanions: Bridging aromatic, heteroaromatic and vinylic electrophilicity

The relative rate constants for the vicarious nucleophilic substitution (VNS) of the anion of chloromethyl phenyl sulfone (1-) with a variety of nitroheteroarenes, for example, nitropyridines, nitropyrroles, nitroimidazoles, 2-nitrothiophene, and 4-nitropyrazole, have been determined by competition experiments. It was shown that nitropyridines are approximately four orders of magnitude more reactive than nitrobenzene. Among the five-membered heterocycles 2-nitrothiophene is the most active followed by nitroimidazoles and 4-nitropyrazole. Nitropyrroles are the least electrophilic nitroheteroarenes with reactivities comparable to nitrobenzene. Quantum chemically calculated methyl anion affinities (B3LYP/6-311 G(d,p)//B3LYP/ 6-31G(d)) of the nitroarenes correlated only moderately with the partial relative rate constants. The correlation of these activities with the LUMO energies of nitroarenes is even worse. By measuring the second-order rate constants of the addition of 1" to nitroarenes and to diethyl arylidenemalonates 10, it was possible to link the electrophilic reactivities of nitroheteroarenes with the comprehensive electrophilicity scale based on the linear-free-energyrelationship log k(20°C) = s(N + E).