3-(1-Aminoethyl)benzonitrile

Base Information

• Chemical Name: 3-(1-Aminoethyl)benzonitrile
• CAS No.: 153994-67-3
• Molecular Formula: C9H10N2
• Molecular Weight: 146.192
• European Community (EC) Number: 806-035-5
• Nikkaji Number: J3.217.689E
• Mol file: 153994-67-3.mol

Synonyms:3-(1-AMINOETHYL)BENZONITRILE;153994-67-3;1-(3-Cyanophenyl)ethylamine;Benzonitrile, 3-(1-aminoethyl)-;(r)-3-(1-aminoethyl)benzonitrilehydrochloride;SCHEMBL1719895;UTDRNGQVIRUPOC-UHFFFAOYSA-N;N-[1-(3-cyanophenyl)ethyl]amine;BCP09411;AKOS008139556;SB46783;SB75493;3-(1-aminoethyl)benzonitrile, AldrichCPR;EN300-67057;F16928;J-503135

Chemical Property of 3-(1-Aminoethyl)benzonitrile

Chemical Property:

• Boiling Point: 251.357 °C at 760 mmHg
• PKA: 8.59±0.10(Predicted)
• Flash Point: 105.817 °C
• PSA: 49.81000
• Density: 1.066 g/cm³
• LogP: 3.08028
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 146.084398327
• Heavy Atom Count: 11
• Complexity: 168

Purity/Quality:

98% ^*data from raw suppliers

3-(1-Aminoethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(1-Aminoethyl)benzonitrile

There total 4 articles about 3-(1-Aminoethyl)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: 15.0%

3-acethylbenzonitrile (6136-68-1) → 1-(R)-(+)-(3-cyanophenyl)-ethylamine (153994-67-3)

Guidance literature:

With ammonium chloride; sodium cyanoborohydride; In methanol; acetic acid; at 40 ℃; for 48h;

Reference yield:

C13H18N2OS → 1-(R)-(+)-(3-cyanophenyl)-ethylamine (153994-67-3)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 0 ℃; for 3h;

Reference yield:

(-)-N-(3-cyanobenzylidene)-2-methylpropane-2-sulfinamide → 1-(R)-(+)-(3-cyanophenyl)-ethylamine (153994-67-3)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane / 5 h / -45 °C

2: hydrogenchloride / 1,4-dioxane / 3 h / 0 °C

With hydrogenchloride; In 1,4-dioxane; dichloromethane;

upstream raw materials:

3-acethylbenzonitrile

3-Cyanobenzaldehyde

Downstream raw materials:

5-chloro-1-(1-(3-cyanophenyl)ethyl)-2-imino-1,2-dihydropyridine-3-carboxamide monohydrochloride

3-acethylbenzonitrile

(R)-α-(m-cyanophenyl)ethylamine

3-((S)-1-{[1-(2-Hydroxy-phenyl)-meth-(E)-ylidene]-amino}-ethyl)-benzonitrile

Refernces

• 1、 -. "Substituted pteridines for the treatment of inflammatory diseases". Page/Page column 8. . Retrieved 2010/11/08.