5-Chloro-2-isopropyl-2-phenylvaleronitrile

Base Information

• Chemical Name: 5-Chloro-2-isopropyl-2-phenylvaleronitrile
• CAS No.: 120353-04-0
• Molecular Formula: C₁₄H₁₈ClN
• Molecular Weight: 235.757
• European Community (EC) Number: 662-788-8

Synonyms:5-CHLORO-2-ISOPROPYL-2-PHENYLVALERONITRILE;SCHEMBL5236598;AKOS024339972

Chemical Property of 5-Chloro-2-isopropyl-2-phenylvaleronitrile

Chemical Property:

• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 235.1127773
• Heavy Atom Count: 16
• Complexity: 247

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 5-Chloro-2-isopropyl-2-phenylvaleronitrile

There total 2 articles about 5-Chloro-2-isopropyl-2-phenylvaleronitrile 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: 74.0%

3-methyl-2-phenyl-butyronitrile (5558-29-2) + 1.3-chlorobromopropane (109-70-6) → α-(3-chloropropyl)-α-isopropyl-α-phenylacetonitrile (120353-04-0)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; potassium; In tetrahydrofuran; for 36h; Heating;

DOI:10.1016/0223-5234(90)90119-N

Reference yield:

phenylacetonitrile (140-29-4) → α-(3-chloropropyl)-α-isopropyl-α-phenylacetonitrile (120353-04-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) DMF, RT, 5 h, 2.) RT, overnight

2: 74 percent / potassium, Tebac / tetrahydrofuran / 36 h / Heating

With N-benzyl-N,N,N-triethylammonium chloride; potassium; sodium hydride; In tetrahydrofuran;

DOI:10.1016/0223-5234(90)90119-N

Reference yield: 93.0%

α-(3-chloropropyl)-α-isopropyl-α-phenylacetonitrile (120353-04-0) → α-(3-chloropropyl)-α-isopropyl-α-(4-nitrophenyl)acetonitrile (120351-74-8)

Guidance literature:

With sulfuric acid; nitric acid; for 1h; Ambient temperature;

DOI:10.1248/cpb.36.4103

upstream raw materials:

3-methyl-2-phenyl-butyronitrile

1.3-chlorobromopropane

phenylacetonitrile

Downstream raw materials:

2-Isopropyl-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-phenyl-pentanenitrile

α-(3-chloropropyl)-α-isopropyl-α-(4-nitrophenyl)acetonitrile

5-(4-Benzhydryl-piperazin-1-yl)-2-isopropyl-2-phenyl-pentanenitrile

5-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-isopropyl-2-phenyl-pentanenitrile

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