N-Methylbenzamide

Base Information

• Chemical Name: N-Methylbenzamide
• CAS No.: 613-93-4
• Molecular Formula: C8H9NO
• Molecular Weight: 135.16
• Hs Code.: 29242990
• European Community (EC) Number: 210-362-3
• NSC Number: 42944
• UNII: K3ED781E08
• DSSTox Substance ID: DTXSID5025570
• Nikkaji Number: J47.669B
• Wikidata: Q27281901
• Metabolomics Workbench ID: 129997
• ChEMBL ID: CHEMBL275261
• Mol file: 613-93-4.mol

Synonyms:N-methylbenzamide;N-methylbenzamide hydrochloride

Chemical Property of N-Methylbenzamide

Chemical Property:

• Appearance/Colour: white crystals or crystalline powder
• Vapor Pressure: 0.000724mmHg at 25°C
• Melting Point: 76-78 °C
• Refractive Index: 1.526
• Boiling Point: 307.5 °C at 760 mmHg
• PKA: 15.00±0.46(Predicted)
• Flash Point: 175.9 °C
• PSA: 29.10000
• Density: 1.041 g/cm³
• LogP: 1.43710
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: ethanol: soluble50mg/mL, clear, yellow-green
• Water Solubility.: Insoluble in water.
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.068413911
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

97% ^*data from raw suppliers

N-Methylbenzamide ≥99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Aromatics (Nitrogen)
• Canonical SMILES: CNC(=O)C1=CC=CC=C1
• Uses: N-Methylbenzamide is an important pesticide intermediate. It acts as a potent PDE10A (phosphodiesterase with a remarkable localization as the protein is abundant only in brain tissue) inhibitor.

Refernces

Mild rhodium(III)-catalyzed cyclization of amides with α,β- unsaturated aldehydes and ketones to azepinones: Application to the synthesis of the homoprotoberberine framework

10.1002/anie.201301426

The key substrate used in this study, N-methoxybenzamide (1a), is an amide with a methoxy group attached to the nitrogen atom. It is key for the initial reaction with a,b-unsaturated aldehydes and ketones. Another amide substrate used in this study, N-methylbenzamide (1b), has a methyl group attached to the nitrogen atom, which affects the reactivity and selectivity of the C-H activation process. N-n-butylbenzamide (1c), an amide with a butyl group attached to the nitrogen atom, demonstrates the versatility of the method towards different alkyl groups. N-benzylbenzamide (1d), an amide with a benzyl group attached to the nitrogen atom, is used to demonstrate the tolerance of the reaction towards aromatic groups. Acrolein (2a), the simplest unsaturated aldehyde used in this study, acts as the electrophilic component in the cyclization process and reacts with the amide to generate the desired azacyclopentane product.

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