2,5-Dimethoxyphenylacetonitrile

Base Information

• Chemical Name: 2,5-Dimethoxyphenylacetonitrile
• CAS No.: 18086-24-3
• Molecular Formula: C10H11 N O2
• Molecular Weight: 177.203
• Hs Code.: 2926909090
• European Community (EC) Number: 675-687-9
• DSSTox Substance ID: DTXSID70374326
• Nikkaji Number: J1.101.882C
• Wikidata: Q82162865
• Mol file: 18086-24-3.mol

Synonyms:2,5-Dimethoxyphenylacetonitrile;18086-24-3;2-(2,5-dimethoxyphenyl)acetonitrile;Benzeneacetonitrile, 2,5-dimethoxy-;MFCD00016388;2,5-Dimethoxybenzeneacetonitrile;SCHEMBL11825653;DTXSID70374326;(2,5-dimethoxyphenyl)acetonitrile;AKOS006344166;AC-25728;AS-62502;AM20030199;CS-0302682;FT-0637647;D95884;EN300-1827743;J-507352

Chemical Property of 2,5-Dimethoxyphenylacetonitrile

Chemical Property:

• Melting Point: 51-53°C
• Boiling Point: 305.6°Cat760mmHg
• Flash Point: 121.6°C
• PSA: 42.25000
• Density: 1.082g/cm³
• LogP: 1.76988
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,5-Dimethoxyphenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,5-Dimethoxyphenylacetonitrile

There total 23 articles about 2,5-Dimethoxyphenylacetonitrile 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: 92.0%

potassium cyanide + 2,5-dimethoxybenzyl bromide (60732-17-4) → 2-(2,5-dimethoxyphenyl)acetonitrile (18086-24-3)

Guidance literature:

In dimethyl sulfoxide; at 25 ℃; for 15h; Temperature; Inert atmosphere;

Reference yield: 88.0%

3-(2,5-Dimethoxyphenyl)-2-hydroxyiminopropionic acid (139109-54-9) → 2-(2,5-dimethoxyphenyl)acetonitrile (18086-24-3)

Guidance literature:

With 1,1'-carbonyldiimidazole; In benzene; 1.) r.t., 15 min, 2.) 68-70 deg C, 1 h;

DOI:10.1248/cpb.39.3030

Reference yield: 87.0%

potassium cyanide + 2,5-dimethoxybenzyl chloride (3840-27-5) → 2-(2,5-dimethoxyphenyl)acetonitrile (18086-24-3)

Guidance literature:

In dimethyl sulfoxide; at 25 ℃; for 15h; Inert atmosphere;

upstream raw materials:

2,5-dimethoxybenzyl bromide

2,5-dimethoxybenzyl chloride

(2,5-dimethoxy-phenyl)-pyruvic acid

potassium cyanide

Downstream raw materials:

ethyl (2,5-dimethoxyphenyl)acetate

(2,5-dimethoxyphenyl)acetic acid

2-(2,5-dimethoxyphenyl)-2-methylpropanenitrile

(3,5-dinitro-phenyl)-carbamic acid-(2,5-dimethoxy-phenethyl ester)

Refernces

• 1、 Kangani, Cyrous O.,Day, Billy W.,Kelley, David E.. "Controlled conversion of phenylacetic acids to phenylacetonitriles or benzonitriles using bis(2-methoxyethyl)aminosulfur trifluoride". . p. 914 - 918. Retrieved 2008/09/17.
• 2、 Kitagawa,Kawaguchi,Inoue,Katayama. "Degradation of 3-aryl-2-hydroxyiminopropionic acids into arylacetonitriles using 1,1'-carbonyldiimidazole or 2,2'-oxalyldi(o-sulfobenzimide)". . p. 3030 - 3033. Retrieved 2007/10/02.