3-(2-Aminoethoxy)benzonitrile

Base Information

• Chemical Name: 3-(2-Aminoethoxy)benzonitrile
• CAS No.: 120351-94-2
• Molecular Formula: C9H10N2O
• Molecular Weight: 162.191
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30447984
• Wikidata: Q82266892
• Mol file: 120351-94-2.mol

Synonyms:3-(2-aminoethoxy)benzonitrile;120351-94-2;Benzonitrile, 3-(2-aminoethoxy)-;MFCD16495888;SCHEMBL3523783;DTXSID30447984;XRXLMRKNZYUOND-UHFFFAOYSA-N;VEA35194;AKOS011377397;SB76225;AS-31928;SY008280;CS-0149218;FT-0714604;EN300-1839905;A892237

Chemical Property of 3-(2-Aminoethoxy)benzonitrile

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Boiling Point: 303.009oC at 760 mmHg
• Flash Point: 137.055oC
• PSA: 59.04000
• Density: 1.135g/cm3
• LogP: 1.59608
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 162.079312947
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-Aminoethoxy)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Aminoethoxy)benzonitrile

There total 3 articles about 3-(2-Aminoethoxy)benzonitrile 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-[2-(tert-butoxycarbonylamino)ethoxy]benzonitrile (252263-98-2) → 2-(3-cyanophenoxy)ethanamine (120351-94-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

DOI:10.1016/S0960-894X(02)00234-2

Reference yield:

m-cyanophenol (873-62-1) → 2-(3-cyanophenoxy)ethanamine (120351-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: PPh₃; DEAD / tetrahydrofuran

2: TFA / CH₂Cl₂

With triphenylphosphine; trifluoroacetic acid; diethylazodicarboxylate; In tetrahydrofuran; dichloromethane;

DOI:10.1016/S0960-894X(02)00234-2

Reference yield:

→ 2-(3-cyanophenoxy)ethanamine (120351-94-2)

Guidance literature:

upstream raw materials:

3-[2-(tert-butoxycarbonylamino)ethoxy]benzonitrile

m-cyanophenol

Downstream raw materials:

3-[2-(4-bromobenzenesulfonylamino)ethoxy]benzonitrile

N-[2-(3-cyanophenoxy)ethyl]-4-cyanobenzamide

3-[2-(5-bromo-1,3-dioxoisoindolin-2-yl)ethoxy]benzonitrile

3-{2-[4-Cyano-5-methyl-4-(3,4,5-trimethoxy-phenyl)-hexylamino]-ethoxy}-benzonitrile

Refernces

• 1、 Zhang, Penglie,Zuckett, Jingmei F.,Woolfrey, John,Tran, Katherine,Huang, Brian,Wong, Paul,Sinha, Uma,Park, Gary,Reed, Andrea,Malinowski, John,Hollenbach, Stan,Scarborough, Robert M.,Zhu, Bing-Yan. "Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors". . p. 1657 - 1661. Retrieved 2007/10/03.