3-((Methylamino)methyl)benzonitrile

Base Information

• Chemical Name: 3-((Methylamino)methyl)benzonitrile
• CAS No.: 90389-96-1
• Molecular Formula: C9H10N2
• Molecular Weight: 146.192
• Hs Code.: 2926909090
• European Community (EC) Number: 834-683-9
• DSSTox Substance ID: DTXSID60238125
• Nikkaji Number: J1.910.407I
• Wikidata: Q72487085
• ChEMBL ID: CHEMBL1178171
• Mol file: 90389-96-1.mol

Synonyms:90389-96-1;3-((Methylamino)methyl)benzonitrile;3-(methylaminomethyl)benzonitrile;3-[(methylamino)methyl]benzonitrile;3-Methylaminomethyl-benzonitrile;Benzonitrile, 3-((methylamino)methyl)-;Benzonitrile, 3-[(methylamino)methyl]-;3-Cyano-N-methylbenzylamine;SCHEMBL320058;CHEMBL1178171;DTXSID60238125;N-Methyl-N-(3-cyanobenzyl)amine;MFCD09731650;AKOS000140066;AC-9497;SB75446;AM101546;BS-13432;CS-0135268;FT-0699186;M2869;EN300-32044;C77059;Z138108940;90389-62-1

Chemical Property of 3-((Methylamino)methyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.0256mmHg at 25°C
• Refractive Index: 1.541
• Boiling Point: 247.4 °C at 760 mmHg
• Flash Point: 103.4 °C
• PSA: 35.82000
• Density: 1.04 g/cm³
• LogP: 1.66858
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.084398327
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

97% ^*data from raw suppliers

3-[(Methylamino)methyl]benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNCC1=CC(=CC=C1)C#N
• Uses: 3-(Methylaminomethyl)benzonitrile is used as pharmaceutical intermediate.

Technology Process of 3-((Methylamino)methyl)benzonitrile

There total 6 articles about 3-((Methylamino)methyl)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: 100.0%

methylamine (74-89-5) + m-(bromomethyl)benzonitrile (28188-41-2) → 3-((methylamino)methyl)benzonitrile (90389-96-1)

Guidance literature:

In THjfF (tetrahydrofuran); at 20 ℃; for 3h; Inert atmosphere;

Reference yield: 90.0%

3-Cyanobenzaldehyde (24964-64-5) + methylamine (74-89-5) → 3-((methylamino)methyl)benzonitrile (90389-96-1)

Guidance literature:

3-Cyanobenzaldehyde; methylamine; With titanium(IV) isopropylate; In methanol; at 20 ℃; for 5h;

With sodium tetrahydroborate; In methanol; at 20 ℃; for 2h;

DOI:10.1081/SCC-120018703

Reference yield:

3-[(dimethylamino)methyl]benzonitrile (42967-27-1) → 3-Cyanobenzaldehyde (24964-64-5) + 3-((methylamino)methyl)benzonitrile (90389-96-1)

Guidance literature:

With iodosylbenzene; meso-tetraphenylporphyrin iron(III) chloride; In benzene;

DOI:10.1039/c39850000064

upstream raw materials:

methylamine

m-(bromomethyl)benzonitrile

3-[(dimethylamino)methyl]benzonitrile

3-Cyanobenzaldehyde

Downstream raw materials:

N-nitroso-N-(3-cyanobenzyl)methylamine

3-{[(6,7-dimethoxy-5-methyl-4-oxo-1,4-dihydro-quinazolin-2-yl)-methyl-amino]-methyl}-benzonitrile

tert-butyl 3-[(3-cyanobenzyl)(methyl)amino]propanoate

3-(methylaminomethyl)benzylamine