3-Bromo-4-methylbenzonitrile

Base Information

• Chemical Name: 3-Bromo-4-methylbenzonitrile
• CAS No.: 42872-74-2
• Molecular Formula: C8H6BrN
• Molecular Weight: 196.046
• Hs Code.: 2926909090
• Mol file: 42872-74-2.mol

Synonyms:p-Tolunitrile,3-bromo- (6CI);2-Bromo-4-cyanotoluene;3-Bromo-4-methylbenzonitrile;3-Bromo-p-tolunitrile;4-Methyl-3-bromobenzonitrile;

Chemical Property of 3-Bromo-4-methylbenzonitrile

Chemical Property:

• Appearance/Colour: UN 3439
• Vapor Pressure: 0.013mmHg at 25°C
• Melting Point: 41-45 °C
• Refractive Index: 1.591
• Boiling Point: 259.05 °C at 760 mmHg
• Flash Point: 110.47 °C
• PSA: 23.79000
• Density: 1.517 g/cm³
• LogP: 2.62918
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-4-methylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Used as pharmaceutical intermediate.

Technology Process of 3-Bromo-4-methylbenzonitrile

There total 6 articles about 3-Bromo-4-methylbenzonitrile 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%

para-methylbenzonitrile (104-85-8) → 3-bromo-4-methyl-benzonitrile (42872-74-2)

Guidance literature:

With potassium nitrate; potassium bromide; In water; trifluoroacetic acid; at 20 ℃; for 8h; Product distribution; under argon,;

Reference yield: 65.0%

3-bromo-4-methyl-benzamide (183723-09-3) → 3-bromo-4-methyl-benzonitrile (42872-74-2)

Guidance literature:

With pyridine; trifluoroacetic anhydride; In dichloromethane;

DOI:10.1016/j.bmcl.2007.10.043

Reference yield:

3-bromo-4-methylbenzoic acid (7697-26-9) → 3-bromo-4-methyl-benzonitrile (42872-74-2)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine / dichloromethane / 0.17 h / 0 °C

2: ammonium hydroxide / 0.03 h / 0 °C

3: 1,3,5-trichloro-2,4,6-triazine / 0 - 20 °C

With ammonium hydroxide; 1,3,5-trichloro-2,4,6-triazine; triethylamine; In dichloromethane;

DOI:10.1016/j.bmcl.2010.12.034

upstream raw materials:

3-bromo-4-methylaniline

para-methylbenzonitrile

3-bromo-4-methyl-benzamide

3-bromo-4-methylbenzoic acid

Downstream raw materials:

3-bromo-4-methyl-benzamide

3-bromo-4-(bromomethyl)benzonitrile

2-bromo-4-cyanobenzoic acid

3-(5-cyano-2-methylphenyl)-2-(E)-propen-1-ol

Refernces

• 1、 -. "Preparation method of 2 -bromine -4-nitrile benzaldehyde". Paragraph 0061-0063. . Retrieved 2021/10/02.
• 2、 -. "GLUCOSE SENSITIVE INSULIN DERIVATIVES". Page/Page column 160. . Retrieved 2020/10/20.