3-Chloro-4-(dimethylamino)benzonitrile

Base Information

• Chemical Name: 3-Chloro-4-(dimethylamino)benzonitrile
• CAS No.: 96994-72-8
• Molecular Formula: C₉H₉ClN₂
• Molecular Weight: 180.637
• DSSTox Substance ID: DTXSID301283387

Synonyms:3-chloro-4-(dimethylamino)benzonitrile;96994-72-8;SCHEMBL4303693;DTXSID301283387;AKOS012388952

Chemical Property of 3-Chloro-4-(dimethylamino)benzonitrile

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.0454260
• Heavy Atom Count: 12
• Complexity: 194

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(C)C1=C(C=C(C=C1)C#N)Cl

Technology Process of 3-Chloro-4-(dimethylamino)benzonitrile

There total 5 articles about 3-Chloro-4-(dimethylamino)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: 84.0%

C10H13ClN2O (1428637-03-9) → 3-chloro-4-(N,N-dimethylamino)benzonitrile (96994-72-8)

Guidance literature:

With [Ru(η⁶-p-cymene)Cl₂]₂; diphenyl acetylene; In isopropyl alcohol; at 100 ℃; for 16h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c3cc41124a

Reference yield: 81.0%

C10H13ClN2O (1428637-03-9) + 3-bromo-4-methoxybenzonitrile (137042-67-2) → 3-bromo-4-methoxybenzonitrile (117572-79-9) + 3-chloro-4-(N,N-dimethylamino)benzonitrile (96994-72-8)

Guidance literature:

With [Ru(η⁶-p-cymene)Cl₂]₂; diphenyl acetylene; In isopropyl alcohol; at 100 ℃; for 16h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c3cc41124a

Reference yield: 35.0%

N,N,N,N,N,N-hexamethylphosphoric triamide (680-31-9) + 3,4-dichloro-benzonitrile (6574-99-8) → 3-chloro-4-(N,N-dimethylamino)benzonitrile (96994-72-8)

Guidance literature:

at 150 ℃; for 18h;

upstream raw materials:

N,N,N,N,N,N-hexamethylphosphoric triamide

3,4-dichloro-benzonitrile

C₁₀H₁₃ClN₂O

3-bromo-4-methoxybenzonitrile

Downstream raw materials:

2-chloro-N,N-dimethyl-4-(1H-tetrazol-5-yl)aniline

2-(3-Chloro-4-dimethylamino-phenyl)-1-(4-methanesulfonyl-phenyl)-4-trifluoromethyl-4,5-dihydro-1H-imidazol-4-ol

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