106840-94-2

Basic information

• Product Name: 4-bromo-N-(2-methoxyphenyl)benzamide
• Synonyms: 4-bromo-N-(2-methoxyphenyl)benzamide
• CAS NO: 106840-94-2
• Molecular Formula: C₁₄H₁₂BrNO₂
• Molecular Weight: 306.15458
• Mol File: 106840-94-2.mol

Chemical Properties

• Boiling Point: 341.4±27.0 °C(Predicted)
• Appearance: /
• Density: 1.468±0.06 g/cm3(Predicted)
• PKA: 12.52±0.70(Predicted)
• CAS DataBase Reference: 4-bromo-N-(2-methoxyphenyl)benzamide(CAS DataBase Reference)
• NIST Chemistry Reference: 4-bromo-N-(2-methoxyphenyl)benzamide(106840-94-2)
• EPA Substance Registry System: 4-bromo-N-(2-methoxyphenyl)benzamide(106840-94-2)

Safety Data

• Hazardous Substances Data: 106840-94-2(Hazardous Substances Data)

Upstream product

• 925-90-6 ethylmagnesium bromide 
• 90-04-0 2-methoxy-phenylamine 
• 586-76-5 4-Bromobenzoic acid 
• 586-75-4 4-chlorobenzoyl chloride 

Downstream Products

• 180029-04-3 4-Bromo-N-(2-methoxy-phenyl)-thiobenzamide 
• 180029-07-6 4-acetoxy-2-(4-bromophenyl)benzothiazole 
• 180029-05-4 4-methoxy-2-(4-bromophenyl)benzothiazole 
• 180029-06-5 4-hydroxy-2-(4-bromophenyl)benzothiazole 
• 122589-79-1 4-acetoxy-2-(4-methylphenyl)benzothiazole 

Relevant articles and documents

Synthesis, characterization and density functional theory investigations of monoacyl aniline derivatives

We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around the N-CO groups. Geometry optimization for all the rotamers have been performed using density functional theory (DFT) at the B3LYP/6-31G** level of theory. For each stationary point we carried out vibrational frequency calculations at the same level to characterize their nature as minima or transition states. The methoxy group substituent on the benzene ring causes some changes in the C-C bond distances. We carried out potential energy surface scanning to find out all possible low-energy conformations, which would be used as the initial structure for further molecular calculations. There were only three kinds of conformations with local minimum potential energy and two transition states. The optimized bond lengths and bond angles are in better agreement with the experimental values.

A facile synthetic approach to labeled 4-acetoxy-2-(4- methylphenyl)benzothiazole

To study the pharmacokinetics and metabolism of 4-acetoxy-2-(4- methylphenyl)benzothiazole (KB-2683), which has potential immunomodulating activity, a practical preparation of labeled KB-2683 was needed. This paper describes an efficient method for the sy