N-Benzyl-3-cyanoazetidine

Base Information

• Chemical Name: N-Benzyl-3-cyanoazetidine
• CAS No.: 94985-26-9
• Molecular Formula: C11H12N2
• Molecular Weight: 172.23
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60600247
• Wikidata: Q72440953
• Mol file: 94985-26-9.mol

Synonyms:N-BENZYL-3-CYANOAZETIDINE;94985-26-9;1-BENZYLAZETIDINE-3-CARBONITRILE;1-Benzyl-azetidine-3-carbonitrile;1-Benzyl-3-cyanoazetidine;SCHEMBL8790984;DTXSID60600247;JWARBUNVUNGRQE-UHFFFAOYSA-N;N-benzylazetidine-3-carbonitrilium;AMY15743;AKOS006307336;SB50736;BS-24857;DB-003176;CS-0210832

Chemical Property of N-Benzyl-3-cyanoazetidine

Chemical Property:

• Vapor Pressure: 0.00146mmHg at 25°C
• Refractive Index: 1.583
• Boiling Point: 296.1 °C at 760 mmHg
• PKA: 6.78±0.10(Predicted)
• Flash Point: 125.9 °C
• PSA: 27.03000
• Density: 1.11 g/cm³
• LogP: 1.57988
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.100048391
• Heavy Atom Count: 13
• Complexity: 203

Purity/Quality:

99.3% ^*data from raw suppliers

N-Benzyl-3-cyanoazetidine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CN1CC2=CC=CC=C2)C#N

Technology Process of N-Benzyl-3-cyanoazetidine

There total 2 articles about N-Benzyl-3-cyanoazetidine 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: 92.0%

azetidine-3-carbonitrile hydrochloride (345954-83-8) + benzyl bromide (100-39-0) → 1-benzyl-3-cyanoazetidine (94985-26-9)

Guidance literature:

With triethylamine; In acetonitrile; at 20 ℃;

Reference yield:

→ 1-benzyl-3-cyanoazetidine (94985-26-9)

Guidance literature:

Reference yield: 80.0%

1-benzyl-3-cyanoazetidine (94985-26-9) → N-benzyl azetidine-3-carboxylic acid (94985-27-0)

Guidance literature:

In barium dihydroxide;

upstream raw materials:

azetidine-3-carbonitrile hydrochloride

benzyl bromide

Downstream raw materials:

N-benzyl azetidine-3-carboxylic acid

Refernces

• 1、 -. "Preparation of 1-benzylazetidine-3-ol derivatives". . . Retrieved 2008/06/13.