2-(2-Bromophenyl)-2-methylpropanenitrile

Base Information

• Chemical Name: 2-(2-Bromophenyl)-2-methylpropanenitrile
• CAS No.: 57775-06-1
• Molecular Formula: C10H10BrN
• Molecular Weight: 224.1
• Hs Code.: 2926909090
• European Community (EC) Number: 868-754-0
• ChEMBL ID: CHEMBL4937370
• DSSTox Substance ID: DTXSID70483528
• Nikkaji Number: J3.097.120E
• Mol file: 57775-06-1.mol

Synonyms:2-(2-Bromophenyl)-2-methylpropanenitrile;57775-06-1;MFCD11036582;SCHEMBL3533547;CHEMBL4937370;DTXSID70483528;YTUDHLARHDCOIR-UHFFFAOYSA-N;AKOS012126349;DS-9895;SY157881;2-(2'-bromophenyl)-2-methylpropionitrile;CS-0060864;EN300-171297;F31081;Z1020847934

Chemical Property of 2-(2-Bromophenyl)-2-methylpropanenitrile

Chemical Property:

• Boiling Point: 95-105 °C(Press: 0.03 Torr)
• PSA: 23.79000
• Density: 1.352±0.06 g/cm3(Predicted)
• LogP: 3.25028
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 222.99966
• Heavy Atom Count: 12
• Complexity: 201

Purity/Quality:

99% ^*data from raw suppliers

2-(2-Bromophenyl)-2-methylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#N)C1=CC=CC=C1Br

Technology Process of 2-(2-Bromophenyl)-2-methylpropanenitrile

There total 3 articles about 2-(2-Bromophenyl)-2-methylpropanenitrile 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%

2-(2-bromophenyl)acetonitrile (19472-74-3) + methyl iodide (74-88-4) → 2-(2-bromophenyl)-2-methylpropanenitrile (57775-06-1)

Guidance literature:

2-(2-bromophenyl)acetonitrile; With lithium hexamethyldisilazane; In tetrahydrofuran; at 25 ℃; for 2h;

methyl iodide; In tetrahydrofuran; at 25 ℃;

DOI:10.1002/anie.202007922

Reference yield:

o-fluorobromobenzene (1072-85-1) + Isobutyronitrile (78-82-0) → 2-(2-bromophenyl)-2-methylpropanenitrile (57775-06-1)

Guidance literature:

o-fluorobromobenzene; Isobutyronitrile; With sodium hexamethyldisilazane; In tetrahydrofuran; at 65 ℃; for 1h;

With hydrogenchloride; water; In tetrahydrofuran;

Reference yield:

→ 2-(2-bromophenyl)-2-methylpropanenitrile (57775-06-1)

Guidance literature:

Benzylnitril 17a, 1)NaH/CH3I, 2)Hydrolyse;

DOI:10.1021/jo00869a023

upstream raw materials:

2-(2-bromophenyl)acetonitrile

methyl iodide

o-fluorobromobenzene

Isobutyronitrile

Downstream raw materials:

2-methyl-2-(2-((triethylsilyl)ethynyl)phenyl)propanamide

2-(2-ethynylphenyl)-2-methylpropanamide

2-(2-((2,5-dichloropyrimidin-4-yl)ethynyl)phenyl)-2-methylpropanamide

2-(2-(2-(2,5-dichloropyrimidin-4-yl)ethyl)phenyl)-2-methylpropanamide

Refernces

• 1、 ?arny, Tomá?,Baudoin, Olivier,Clemenceau, Antonin,Rocaboy, Ronan. "Synthesis of Amides and Esters by Palladium(0)-Catalyzed Carbonylative C(sp3)?H Activation". supporting information. p. 18980 - 18984. Retrieved 2020/09/01.
• 2、 Hsieh, Jen-Chieh,Cheng, An-Yi,Fu, Jun-Hao,Kang, Ting-Wei. "Copper-catalyzed domino coupling reaction: An efficient method to synthesize oxindoles". supporting information; experimental part. p. 6404 - 6409. Retrieved 2012/09/05.