4-Methoxy-3-methylphenylacetonitrile

Base Information

• Chemical Name: 4-Methoxy-3-methylphenylacetonitrile
• CAS No.: 75391-57-0
• Molecular Formula: C10H11 N O
• Molecular Weight: 161.203
• Hs Code.: 2926909090
• European Community (EC) Number: 800-963-4
• DSSTox Substance ID: DTXSID20226341
• Wikidata: Q83105728
• Mol file: 75391-57-0.mol

Synonyms:4-Methoxy-3-methylphenylacetonitrile;75391-57-0;2-(4-methoxy-3-methylphenyl)acetonitrile;SCHEMBL1438454;DTXSID20226341;CL9295;MFCD00040891;AKOS006343931;AS-46283;FT-0676129;EN300-1849956;A838401

Chemical Property of 4-Methoxy-3-methylphenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.00453mmHg at 25°C
• Boiling Point: 127°C 2mm
• Flash Point: 116.5°C
• PSA: 33.02000
• Density: 1,06 g/cm3
• LogP: 2.06968
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

4-Methoxy-3-methylphenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)CC#N)OC

Technology Process of 4-Methoxy-3-methylphenylacetonitrile

There total 9 articles about 4-Methoxy-3-methylphenylacetonitrile 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:

sodium cyanide (773837-37-9) + 3-methyl-4-methoxybenzyl chloride (60736-71-2) → 2-(4-methoxy-3-methylphenyl)acetonitrile (75391-57-0)

Guidance literature:

In dimethyl sulfoxide; N,N-dimethyl-formamide; at 20 ℃; for 16h;

Reference yield:

potassium cyanide (151-50-8) + 3-methyl-4-methoxybenzyl bromide (122488-89-5) → 2-(4-methoxy-3-methylphenyl)acetonitrile (75391-57-0)

Guidance literature:

With 18-crown-6 ether; In acetonitrile; at 60 ℃; for 9h;

DOI:10.1080/00397919208021653

Reference yield:

(4-methoxy-3-methylphenyl)methanol (114787-91-6) → 2-(4-methoxy-3-methylphenyl)acetonitrile (75391-57-0)

Guidance literature:

Multi-step reaction with 2 steps

1: PBr₃, pyridine / 3 h / Ambient temperature

2: 18-crown-6 / acetonitrile / 9 h / 60 °C

With pyridine; 18-crown-6 ether; phosphorus tribromide; In acetonitrile;

DOI:10.1080/00397919208021653

upstream raw materials:

3-methyl-4-methoxybenzyl chloride

sodium cyanide

potassium cyanide

3-methyl-4-methoxybenzyl bromide

Downstream raw materials:

2-(4-methoxy-3-methylphenyl)acetic acid

2-(4-methoxy-3-methyl-phenyl)-acetoacetonitrile

(E)-2-(4-Methoxy-3-methyl-phenyl)-5,9-dimethyl-deca-4,8-dienenitrile

N-<4-Methoxy-3-methyl-phenaethyl>-3.4-dimethyl-phenylacetamid