2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetonitrile

Base Information

• Chemical Name: 2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetonitrile
• CAS No.: 111599-07-6
• Molecular Formula: C11H12N2
• Molecular Weight: 172.23
• DSSTox Substance ID: DTXSID90388147
• Mol file: 111599-07-6.mol

Synonyms:111599-07-6;2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile;(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetonitrile;(1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile;HMS1637P01;(1,2,3,4-tetrahydro-isoquinolin-1-yl)acetonitrile;SCHEMBL1823245;DTXSID90388147;STK332131;AKOS001922185;AKOS016042763;AB07898;FT-0735127;1-cyanomethyl-1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroisoquinolin-1-ylacetonitrile

Chemical Property of 2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetonitrile

Chemical Property:

• Vapor Pressure: 4.06E-05mmHg at 25°C
• Boiling Point: 351.6°C at 760 mmHg
• Flash Point: 166.4°C
• PSA: 35.82000
• Density: 1.055g/cm³
• LogP: 2.11588
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.100048391
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

98%min ^*data from raw suppliers

(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC(C2=CC=CC=C21)CC#N

Technology Process of 2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetonitrile

There total 5 articles about 2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetonitrile 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: 94.0%

3,4-dihydroisoquinoline (3230-65-7) + cyanoacetic acid (372-09-8) → (+/-)-1-(cyanomethyl)-1,2,3,4-tetrahydroisoquinoline (111599-07-6)

Guidance literature:

at 120 ℃; for 1h;

DOI:10.1055/s-1987-33431

Reference yield: 87.0%

2-(2-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile → (+/-)-1-(cyanomethyl)-1,2,3,4-tetrahydroisoquinoline (111599-07-6)

Guidance literature:

With ammonium cerium (IV) nitrate; In water; acetonitrile; at 0 ℃; for 3h;

DOI:10.1002/adsc.201600050

Reference yield: 17.0%

3,3-bis(ethyloxy)propanenitrile (2032-34-0) + 2-phenylethylamine hydrochloride (156-28-5) → (+/-)-1-(cyanomethyl)-1,2,3,4-tetrahydroisoquinoline (111599-07-6)

Guidance literature:

With hydrogenchloride; In ethanol; chlorobenzene; for 2h; Heating;

DOI:10.1007/s00706-002-0559-7

upstream raw materials:

3,4-dihydroisoquinoline

cyanoacetic acid

3,3-bis(ethyloxy)propanenitrile

2-phenylethylamine hydrochloride