3-(3-Chlorophenyl)propanenitrile

Base Information

• Chemical Name: 3-(3-Chlorophenyl)propanenitrile
• CAS No.: 21640-47-1
• Molecular Formula: C9H8 Cl N
• Molecular Weight: 165.622
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID60440286
• Nikkaji Number: J2.993.671D
• Wikidata: Q82256561
• Mol file: 21640-47-1.mol

Synonyms:3-(3-chlorophenyl)propanenitrile;21640-47-1;3-(3-chloro-phenyl)-propionitrile;3-(3-Chlorophenyl)propionitrile;SCHEMBL2986537;DTXSID60440286;WAA64047;MFCD06656684;AKOS010643860;NS-01329;EN300-1963569

Chemical Property of 3-(3-Chlorophenyl)propanenitrile

Chemical Property:

• PSA: 23.79000
• LogP: 2.79618
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 165.0345270
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

98.5% ^*data from raw suppliers

3-(3-chlorophenyl)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(3-Chlorophenyl)propanenitrile

There total 8 articles about 3-(3-Chlorophenyl)propanenitrile 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: 100.0%

3‐(3‐chlorophenyl)propenamide → 3‐(3‐chlorophenyl)propanenitrile (21640-47-1)

Guidance literature:

With triethylamine; trifluoroacetic anhydride; In dichloromethane; at 0 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1002/chem.201902917

Reference yield: 81.0%

m-chlorobenzyl alcohol (873-63-2) + acetonitrile (75-05-8,26809-02-9) → 3‐(3‐chlorophenyl)propanenitrile (21640-47-1)

Guidance literature:

m-chlorobenzyl alcohol; acetonitrile; With caesium carbonate; at 180 ℃; for 0.333333h; Microwave irradiation; Inert atmosphere;

With bis(1,5-cyclooctadiene)diiridium(I) dichloride; at 180 ℃; for 0.666667h; Microwave irradiation; Inert atmosphere;

DOI:10.1021/ol2015972

Reference yield: 58.0%

2-(3-chlorophenyl)ethyl bromide (16799-05-6) + sodium cyanide (143-33-9,25596-52-5) → 3‐(3‐chlorophenyl)propanenitrile (21640-47-1)

Guidance literature:

In methanol; water; for 0.5h; Heating;

DOI:10.1021/jm9603936

upstream raw materials:

2-(3-chlorophenyl)ethyl bromide

sodium cyanide

2-(3-chlorophenyl)ethanol

sodium cyanide

Downstream raw materials:

5-[2-(3-Chloro-phenyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine

3-(3-chlorophenyl)-2-formylpropanenitrile

3-(3-Chloro-phenyl)-propylamine

methyl 3-amino-4-(3-chlorobenzyl)-1H-pyrrole-2-carboxylate