2-(5-Amino-2-chlorophenyl)acetonitrile

Base Information

• Chemical Name: 2-(5-Amino-2-chlorophenyl)acetonitrile
• CAS No.: 850451-72-8
• Molecular Formula: C8H7ClN2
• Molecular Weight: 166.61
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50694256
• Wikidata: Q82623295
• Mol file: 850451-72-8.mol

Synonyms:2-(5-amino-2-chlorophenyl)acetonitrile;850451-72-8;(5-Amino-2-chloro-phenyl)-acetonitrile;SCHEMBL5040154;DTXSID50694256;HFHGPZBZORSWGQ-UHFFFAOYSA-N;5-Amino-2-chlorophenylacetonitrile;MFCD18389517;(5-Amino-2-chlorophenyl)acetonitrile;AKOS015854625;AF-0743;5-Amino-2-chlorophenylacetonitrile 95+%;CS-0358768;FT-0682895;J-506111

Chemical Property of 2-(5-Amino-2-chlorophenyl)acetonitrile

Chemical Property:

• Boiling Point: 341.508 °C at 760 mmHg
• Flash Point: 160.338 °C
• PSA: 49.81000
• Density: 1.283 g/cm³
• LogP: 2.56948
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.0297759
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

98%min ^*data from raw suppliers

2-(5-Amino-2-chlorophenyl)acetonitrile >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)CC#N)Cl

Technology Process of 2-(5-Amino-2-chlorophenyl)acetonitrile

There total 2 articles about 2-(5-Amino-2-chlorophenyl)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: 89.7%

2-chloro-5-nitro-benzeneacetonitrile (52427-02-8) → (5-amino-2-chloro-phenyl)-acetonitrile (850451-72-8)

Guidance literature:

With hydrogenchloride; tin(ll) chloride; In ethanol; at 75 ℃; for 0.5h;

Reference yield:

2-Chlorophenylacetonitrile (2856-63-5) → (5-amino-2-chloro-phenyl)-acetonitrile (850451-72-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / dichloromethane / 0.83 h / 0 - 20 °C

2: hydrogenchloride; tin(ll) chloride / ethanol / 0.5 h / 75 °C

With hydrogenchloride; sulfuric acid; nitric acid; tin(ll) chloride; In ethanol; dichloromethane;

Reference yield: 36.7%

4-amino-2-(methylthio)pyrimidine-5-carbaldehyde (770-31-0) + (5-amino-2-chloro-phenyl)-acetonitrile (850451-72-8) → 6-(5-amino-2-chloro-phenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-ylamine (850451-73-9)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 110 ℃; for 36h;

upstream raw materials:

2-chloro-5-nitro-benzeneacetonitrile

2-Chlorophenylacetonitrile

Downstream raw materials:

6-(5-amino-2-chloro-phenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-ylamine