3-Chlorobenzenebutanenitrile

Base Information

• Chemical Name: 3-Chlorobenzenebutanenitrile
• CAS No.: 22991-04-4
• Molecular Formula: C₁₀H₁₀ClN
• Molecular Weight: 179.649
• DSSTox Substance ID: DTXSID401309534
• Mol file: 22991-04-4.mol

Synonyms:3-Chlorobenzenebutanenitrile;4-(3-Chlorophenyl)butannitril;DTXSID401309534;AKOS006332249;4-(3-CHLOROPHENYL)BUTANENITRILE;22991-04-4

Chemical Property of 3-Chlorobenzenebutanenitrile

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 179.0501770
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)CCCC#N

Technology Process of 3-Chlorobenzenebutanenitrile

There total 5 articles about 3-Chlorobenzenebutanenitrile 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:

3-(3-chlorophenyl)propanol (22991-03-3) → 1-Cyan-3-(3-chlor-phenyl)-propan (22991-04-4)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂, pyridine

2: aq. ethanol

With pyridine; thionyl chloride; In ethanol;

DOI:10.1021/jo01058a019

Reference yield:

ethyl 3-(3-chlorophenyl)propanoate (7116-35-0) → 1-Cyan-3-(3-chlor-phenyl)-propan (22991-04-4)

Guidance literature:

Multi-step reaction with 3 steps

1: LiAlH₄ / diethyl ether

2: SOCl₂, pyridine

3: aq. ethanol

With pyridine; lithium aluminium tetrahydride; thionyl chloride; In diethyl ether; ethanol;

DOI:10.1021/jo01058a019

Reference yield:

1-bromo-3-(3-chlorophenyl)-propane (91085-89-1) + sodium cyanide (143-33-9,25596-52-5) → 1-Cyan-3-(3-chlor-phenyl)-propan (22991-04-4)

Guidance literature:

In methanol; water; for 0.5h; Heating;

DOI:10.1021/jm9603936

upstream raw materials:

1-Chlor-3-<3-chlor-phenyl>-propan

sodium cyanide

1-bromo-3-(3-chlorophenyl)-propane

3-(3-chlorophenyl)propanol

Downstream raw materials:

4-(3-chlorophenyl)-1,-butylamine