4-Cyano-3-methoxyphenyl isocyanate

Base Information Edit

Chemical Name:4-Cyano-3-methoxyphenyl isocyanate
CAS No.:84954-08-5
Molecular Formula:C9H6N2O2
Molecular Weight:174.159
Hs Code.:
DSSTox Substance ID:DTXSID00564652
Mol file:84954-08-5.mol

Synonyms:4-cyano-3-methoxyphenyl isocyanate;4-Isocyanato-2-methoxybenzonitrile;84954-08-5;SCHEMBL1712394;DTXSID00564652;NYLLCPMRFMMUBF-UHFFFAOYSA-N

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-Cyano-3-methoxyphenyl isocyanate Edit

Chemical Property:

PSA：62.45000
LogP:1.53418
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:174.042927438
Heavy Atom Count:13
Complexity:262

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of 4-Cyano-3-methoxyphenyl isocyanate

There total 7 articles about 4-Cyano-3-methoxyphenyl isocyanate 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: 98.0%

: 32315-10-9
bis(trichloromethyl) carbonate

: 7251-09-4
4-amino-2-methoxybenzonitrile

: 84954-08-5
4-cyano-3-methoxyphenyl isocyanate

Guidance literature:: In 1,4-dioxane; toluene; at 20 ℃; for 2.25h; Inert atmosphere; Reflux;
DOI:10.1021/jm300249m

Reference yield:

: 536-90-3,918666-97-4
m-Anisidine

: 84954-08-5
4-cyano-3-methoxyphenyl isocyanate

Guidance literature:: Multi-step reaction with 5 steps

1: AcOH; NaOH

2: Br₂

3: Pd(dba)2 / dimethylformamide

4: aq. HCl / ethanol

5: NaHCO₃ / CH₂Cl₂

With hydrogenchloride; sodium hydroxide; bromine; sodium hydrogencarbonate; acetic acid; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In ethanol; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1016/j.bmcl.2007.01.076

Reference yield:

: 588-16-9
m-methoxyacetanilide

: 84954-08-5
4-cyano-3-methoxyphenyl isocyanate

Guidance literature:: Multi-step reaction with 4 steps

1: Br₂

2: Pd(dba)2 / dimethylformamide

3: aq. HCl / ethanol

4: NaHCO₃ / CH₂Cl₂

With hydrogenchloride; bromine; sodium hydrogencarbonate; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In ethanol; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1016/j.bmcl.2007.01.076