2-[(Dimethylamino)methyl]benzonitrile

Base Information

• Chemical Name: 2-[(Dimethylamino)methyl]benzonitrile
• CAS No.: 53369-76-9
• Molecular Formula: C10H13N2+
• Molecular Weight: 160.219
• Hs Code.: 2926909090
• European Community (EC) Number: 664-227-2
• Nikkaji Number: J418.395I
• Mol file: 53369-76-9.mol

Synonyms:2-[(dimethylamino)methyl]benzonitrile;53369-76-9;2-((Dimethylamino)methyl)benzonitrile;2-(dimethylaminomethyl)benzonitrile;SCHEMBL151809;LCBWEMRQKBKAEN-UHFFFAOYSA-N;HMS1746K19;MFCD07324818;AKOS000198248;SB76672;BS-17025;BB 0303980;CS-0161687;EN300-13765;D83847;Z54750475

Chemical Property of 2-[(Dimethylamino)methyl]benzonitrile

Chemical Property:

• Vapor Pressure: 0.0642mmHg at 25°C
• Boiling Point: 230.9°Cat760mmHg
• Flash Point: 84.1°C
• PSA: 27.03000
• Density: 1.02g/cm³
• LogP: 1.61988
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 160.100048391
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

98% ^*data from raw suppliers

2-[(Dimethylamino)methyl]benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CC1=CC=CC=C1C#N

Technology Process of 2-[(Dimethylamino)methyl]benzonitrile

There total 6 articles about 2-[(Dimethylamino)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: 98.0%

dimethyl amine (124-40-3) + 2-(bromomethyl)benzonitrile (22115-41-9) → 2-((dimethylamino)methyl)benzonitrile (53369-76-9)

Guidance literature:

In diethyl ether; water; at 20 ℃;

DOI:10.1002/anie.200703832

Reference yield:

PHTHALAZINE (253-52-1) → 2-((dimethylamino)methyl)benzonitrile (53369-76-9)

Guidance literature:

Multi-step reaction with 4 steps

1: 98 percent / methanol / 3 h / Heating

2: sodium borohydride / H₂O / 3 h

3: 61 percent / methanol / 3 h / Heating

4: pyrrolidine / methanol / 25 °C / or triethylamine, N-methylpiperidine, morpholine, N-ethylmorpholine, N-methylmorpholine

With pyrrolidine; sodium tetrahydroborate; In methanol; water;

DOI:10.1021/jo00312a026

Reference yield:

1,2-dihydro-2-methylphthalazine (36438-99-0) → 2-((dimethylamino)methyl)benzonitrile (53369-76-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / methanol / 3 h / Heating

2: pyrrolidine / methanol / 25 °C / or triethylamine, N-methylpiperidine, morpholine, N-ethylmorpholine, N-methylmorpholine

With pyrrolidine; In methanol;

DOI:10.1021/jo00312a026

upstream raw materials:

dimethyl amine

2-(bromomethyl)benzonitrile

2,2-dimethyl-1,2-dihydrophthalazinium iodide

tetra-n-butylammonium cyanide

Downstream raw materials:

1-[2-(aminomethyl)phenyl]-N,N-dimethylmethanamine

o-N,N-dimethylaminomethylbenzoic acid

2-Dimethylaminomethyl-benzamid

1-formyl-2-[(dimethylamino)methyl]benzene