1-Ethoxy-4-isocyanobenzene

Base Information

• Chemical Name: 1-Ethoxy-4-isocyanobenzene
• CAS No.: 134420-06-7
• Molecular Formula: C9H9NO
• Molecular Weight: 147.177
• Hs Code.: 2929900090
• DSSTox Substance ID: DTXSID10374481
• Nikkaji Number: J706.410A
• Wikidata: Q82163092
• Mol file: 134420-06-7.mol

Synonyms:1-ethoxy-4-isocyanobenzene;134420-06-7;4-Ethoxyphenylisocyanide;4-Ethoxyphenyl isocyanide;BENZENE, 1-ETHOXY-4-ISOCYANO-;p-Athoxyphenylisonitril;SCHEMBL7601936;DTXSID10374481;BBL021323;STK894032;AKOS005144097;EN300-1176907

Chemical Property of 1-Ethoxy-4-isocyanobenzene

Chemical Property:

• Melting Point: 48.5-49.5 °C(Solv: methanol (67-56-1))
• Boiling Point: 86-87 °C(Press: 0.3 Torr)
• PSA: 9.23000
• LogP: 1.86680
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

95% ^*data from raw suppliers

4-Ethoxyphenylisocyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)[N+]#[C-]
• Uses: 4-Ethoxyphenylisocyanide is used in preparation of Phenylseleno-containing Quinoxaline compounds as Monoamine Oxidase inhibitors.

Technology Process of 1-Ethoxy-4-isocyanobenzene

There total 6 articles about 1-Ethoxy-4-isocyanobenzene 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: 87.0%

N-(4-ethoxyphenyl)formamide (61587-14-2) → p-ethoxy phenyl isonitrile (134420-06-7)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; at 0 ℃; Green chemistry;

DOI:10.1039/d0gc02722g

Reference yield: 67.0%

sodium chlorodifluoroacetate (1895-39-2) + 4-Ethoxyaniline (156-43-4) → p-ethoxy phenyl isonitrile (134420-06-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 12h; Schlenk technique; Inert atmosphere; Sealed tube; Green chemistry;

DOI:10.1021/acs.orglett.0c03472

Reference yield: 52.0%

1-(4-ethoxyphenyl)thiourea (880-29-5) → N-(p-ethoxyphenyl)urea (150-69-6) + p-ethoxy phenyl isonitrile (134420-06-7)

Guidance literature:

With cetyl-trimethylammonium dichromate; In acetonitrile; chemoselective reaction; Reflux;

DOI:10.1080/00397910903398684

upstream raw materials:

chloroform

4-Ethoxyaniline

1-(4-ethoxyphenyl)thiourea

N-(4-ethoxyphenyl)formamide

Downstream raw materials:

α-acetoxy-isobutyric acid p-phenetidide

1-Formylamino-cyclohexanecarboxylic acid (4-ethoxy-phenyl)-amide

2-(N-chloroacetyl-N-tetrahydrofurfuryl)amino-2-(2-chloro-5-nitro)phenylacetic acid N-(4-ethoxy)phenyl amide