2-Bromo-5-methylbenzonitrile

Base Information

• Chemical Name: 2-Bromo-5-methylbenzonitrile
• CAS No.: 42872-83-3
• Molecular Formula: C8H6 Br N
• Molecular Weight: 196.046
• Hs Code.: 2926909090
• European Community (EC) Number: 626-774-5
• DSSTox Substance ID: DTXSID80502471
• Wikidata: Q72446790
• Mol file: 42872-83-3.mol

Synonyms:2-Bromo-5-methylbenzonitrile;42872-83-3;4-Bromo-3-cyanotoluene;MFCD11040281;6-Bromo-m-tolunitrile;Benzonitrile,2-bromo-5-methyl-;Benzonitrile, 2-bromo-5-methyl-;2-bromo-5-methyl-benzonitrile;2-Bromo-5-methyl benzonitrile;SCHEMBL2730509;DTXSID80502471;AKCXJAVATJLYQM-UHFFFAOYSA-N;2-Bromo-5-methylbenzonitrile, 97%;CL8153;AKOS015834886;CS-W007749;PS-8273;SY018968;AM20060628;B4678;FT-0647517;EN300-177830;A826044;A1-00237;J-508400;Z1255379971

Chemical Property of 2-Bromo-5-methylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.00211mmHg at 25°C
• Melting Point: 61-65oC
• Boiling Point: 290 ºC
• Flash Point: 129 ºC
• PSA: 23.79000
• Density: 1.51
• LogP: 2.62918
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 194.96836
• Heavy Atom Count: 10
• Complexity: 158

Purity/Quality:

97% ^*data from raw suppliers

2-Bromo-5-methylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)Br)C#N

Technology Process of 2-Bromo-5-methylbenzonitrile

There total 3 articles about 2-Bromo-5-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: 80.0%

3-Methylbenzonitrile (620-22-4) → 2-bromo-5-methylbenzylnitrile (42872-83-3)

Guidance literature:

With N-Bromosuccinimide; palladium diacetate; toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 70 ℃; for 12h; Sealed tube;

DOI:10.1021/jo302765g

Reference yield:

4-Bromo-3-nitrotoluene (5326-34-1) → 2-bromo-5-methylbenzylnitrile (42872-83-3)

Guidance literature:

Multi-step reaction with 2 steps

1: tin; aqueous hydrochloric acid; graphite

2: Diazotization

With hydrogenchloride; tin; pyrographite;

Reference yield:

2-bromo-5-methylaniline (53078-85-6) → 2-bromo-5-methylbenzylnitrile (42872-83-3)

Guidance literature:

Diazotization;

upstream raw materials:

2-bromo-5-methylaniline

4-Bromo-3-nitrotoluene

3-Methylbenzonitrile

Downstream raw materials:

1-(2-bromo-5-methylphenyl)ethanone

2-bromo-5-methylbenzoic acid

2-(4-methoxy-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)-5-methylbenzonitrile

2-[2-(diphenylmethylene)hydrazino]-5-methylbenzonitrile