2-(3-Chloro-4-methoxyphenyl)acetonitrile

Base Information

• Chemical Name: 2-(3-Chloro-4-methoxyphenyl)acetonitrile
• CAS No.: 7569-58-6
• Molecular Formula: C9H8ClNO
• Molecular Weight: 181.622
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70363578
• Wikidata: Q82147312
• Mol file: 7569-58-6.mol

Synonyms:2-(3-chloro-4-methoxyphenyl)acetonitrile;7569-58-6;3-Chloro-4-methoxybenzeneacetonitrile;Benzeneacetonitrile,3-chloro-4-methoxy-;2-(3-chloro-4-methoxy-phenyl)acetonitrile;SCHEMBL1465428;DTXSID70363578;MFCD00068623;3-chloro-4-methoxy-phenylacetonitrile;AKOS006275700;(3-chloro-4-methoxy-phenyl)-acetonitrile;BS-52123;CS-0186401;FT-0690379;F20215;EN300-1968712

Chemical Property of 2-(3-Chloro-4-methoxyphenyl)acetonitrile

Chemical Property:

• Vapor Pressure: 0.00131mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 298 °C at 760 mmHg
• Flash Point: 134 °C
• PSA: 33.02000
• Density: 1.198 g/cm³
• LogP: 2.41468
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 181.0294416
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

3-CHLORO-4-METHOXY BENZENE ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)CC#N)Cl

Technology Process of 2-(3-Chloro-4-methoxyphenyl)acetonitrile

There total 11 articles about 2-(3-Chloro-4-methoxyphenyl)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: 92.5%

3-chloro-4-methoxybenzyl chloride (13719-57-8) + sodium cyanide (143-33-9,25596-52-5) → 2-(3-chloro-4-methoxyphenyl)acetonitrile (7569-58-6)

Guidance literature:

In dimethyl sulfoxide;

DOI:10.1135/cccc19840122

Reference yield: 83.0%

3-chloro-4-methoxy-benzaldehyde (4903-09-7) + [(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) → 2-(3-chloro-4-methoxyphenyl)acetonitrile (7569-58-6)

Guidance literature:

3-chloro-4-methoxy-benzaldehyde; [(p-methylphenyl)sulfonylmethyl]isonitrile; With potassium tert-butylate; In tetrahydrofuran; at -78 ℃; for 1.66667h;

With methanol; In tetrahydrofuran; for 0.5h; Heating / reflux;

Reference yield: 83.0%

3-chloro-4-methoxy-benzaldehyde (4903-09-7) → 2-(3-chloro-4-methoxyphenyl)acetonitrile (7569-58-6)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; methanol; water;

upstream raw materials:

3-chloro-4-methoxybenzyl chloride

potassium cyanide

sodium cyanide

p-methoxybenzylnitrile

Downstream raw materials:

2-(3-chloro-4-methoxyphenyl)acetic acid

methyl 3-chloro-4-hydroxyphenylacetate

3-chloro-4-methoxyphenethylamine

5-chloro-3-(3-chloro-4-methoxyphenyl)-2,1-benzisoxazole