2-[N-(2-Cyanoethyl)anilino]ethyl acetate

Base Information

• Chemical Name: 2-[N-(2-Cyanoethyl)anilino]ethyl acetate
• CAS No.: 22031-33-0
• Deprecated CAS: 161356-12-3
• Molecular Formula: C₁₃H₁₆N₂O₂
• Molecular Weight: 232.282
• European Community (EC) Number: 244-740-4
• UNII: 0908O0U5QU
• DSSTox Substance ID: DTXSID4027818
• Nikkaji Number: J31.332G
• Wikidata: Q72458109
• Mol file: 22031-33-0.mol

Synonyms:22031-33-0;N-cyanoethyl-N-acetoxyethyl aniline;2-((2-Cyanoethyl)(phenyl)amino)ethyl acetate;2-[N-(2-Cyanoethyl)anilino]ethyl acetate;N-Cyanoethyl-N-acetoxyethylaniline;2-(N-(2-Cyanoethyl)anilino)ethyl acetate;2-[(2-cyanoethyl)(phenyl)amino]ethyl acetate;N-Acetoxyethyl-N-cyanoethylaniline;0908O0U5QU;EINECS 244-740-4;Propanenitrile, 3-((2-(acetyloxy)ethyl)phenylamino)-;Aniline, N-acetoxyethyl-N-cyanoethyl-;Propionitrile, 3-(N-(2-hydroxyethyl)anilino)-, acetate (ester);N-(2-Acetoxyethyl)-N-(2-cyanoethyl)aniline;3-((2-(Acetyloxy)ethyl)phenylamino)propanenitrile;Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-;2-((2-Cyanoethyl)(phenyl)amino)ethylacetate;Cyanoethylacetoxyethylaniline;UNII-0908O0U5QU;SCHEMBL7801577;DTXSID4027818;AKOS015915415;LS-120845;FT-0658696;A815852;N-(.BETA.-ACETOXYETHYL)-N-(.BETA.-CYANOETHYL)ANILINE;PROPIONITRILE, 3-(N-2-HYDROXYETHYLANILINO)-, ACETATE

Chemical Property of 2-[N-(2-Cyanoethyl)anilino]ethyl acetate

Chemical Property:

• Appearance/Colour: Colorless to white crystals
• Vapor Pressure: 3.85E-06mmHg at 25°C
• Refractive Index: 1.545
• Boiling Point: 392.8 °C at 760 mmHg
• PKA: 4.32±0.50(Predicted)
• Flash Point: 191.3 °C
• PSA: 53.33000
• Density: 1.123 g/cm³
• LogP: 1.96978
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 232.121177757
• Heavy Atom Count: 17
• Complexity: 276

Purity/Quality:

99% ^*data from raw suppliers

2-((2-Cyanoethyl)(phenyl)amino)ethylacetate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-[N-(2-Cyanoethyl)anilino]ethyl acetate

There total 1 articles about 2-[N-(2-Cyanoethyl)anilino]ethyl acetate 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: 98.1%

3-[(2-hydroxyethyl)(phenyl)amino]propanenitrile (92-64-8) + acetic anhydride (108-24-7) → N-β-acetoxyethyl-N-β-cyanoethylaniline (22031-33-0)

Guidance literature:

at 85 - 140 ℃; for 1.5h; Temperature;

Reference yield:

5-nitroanthranilonitrile (17420-30-3) + N-β-acetoxyethyl-N-β-cyanoethylaniline (22031-33-0) → 2-({4-[(2-cyano-3-nitrophenyl)azo]phenyl}(2-cyanoethyl)amino)ethyl acetate (12223-39-1)

Guidance literature:

5-nitroanthranilonitrile; With hydrogenchloride; sodium nitrite; In water; at 2 ℃; for 1h;

N-β-acetoxyethyl-N-β-cyanoethylaniline; In ethanol; water; at 5 - 12 ℃; for 7.8h;

Reference yield:

4-methylthiazol-2-ylamine (1603-91-4) + N-β-acetoxyethyl-N-β-cyanoethylaniline (22031-33-0) → Acetic acid 2-{(2-cyano-ethyl)-[4-(4-methyl-thiazol-2-ylazo)-phenyl]-amino}-ethyl ester

Guidance literature:

With hydrogenchloride; sodium carbonate; sodium nitrite; Multistep reaction; 1.) from 0 to 5 deg C, 1 h, 2.) from 0 to 5 deg C, 3 h;

upstream raw materials:

3-[(2-hydroxyethyl)(phenyl)amino]propanenitrile

acetic anhydride

Downstream raw materials:

2-({4-[(2-cyano-3-nitrophenyl)azo]phenyl}(2-cyanoethyl)amino)ethyl acetate