2-Isocyanato-1,3-dimethoxybenzene

Base Information

• Chemical Name: 2-Isocyanato-1,3-dimethoxybenzene
• CAS No.: 50528-53-5
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID10371197
• Mol file: 50528-53-5.mol

Synonyms:2,6-Dimethoxyphenylisocyanate;2-isocyanato-1,3-dimethoxybenzene;50528-53-5;2,6-dimethoxyphenyl isocyanate;2-(isocyanomethyl)-1,3-dimethylbenzene;SCHEMBL1021667;DTXSID10371197;TQP0286;RZMPHPHMBXRRPB-UHFFFAOYSA-N;AMY42508;2-isocyanato-1,3-dimethoxy-benzene;MFCD00121242;AKOS000167249;CS-0255038;FT-0610680;EN300-271034;F53505;A828149

Chemical Property of 2-Isocyanato-1,3-dimethoxybenzene

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Melting Point: 43°C
• Refractive Index: 1.501
• Boiling Point: 118°C 1,5mm
• Flash Point: 131.6°C
• PSA: 47.89000
• Density: 1.1g/cm³
• LogP: 1.67110
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 189

Purity/Quality:

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

2,6-Dimethoxyphenylisocyanate 95% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Isocyanato-1,3-dimethoxybenzene

There total 3 articles about 2-Isocyanato-1,3-dimethoxybenzene 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:

bis(trichloromethyl) carbonate (32315-10-9) + 2,6-dimethoxyaniline (2734-70-5) → 2-isocyanato-1,3-dimethoxybenzene (50528-53-5)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; Heating;

DOI:10.1248/cpb.51.1273

Reference yield:

2,6-dimethoxyphenyl nitrile N-oxide → 2-isocyanato-1,3-dimethoxybenzene (50528-53-5)

Guidance literature:

In chloroform-d1; at 60 ℃; Concentration; Kinetics; Sealed tube;

DOI:10.1002/ejoc.202000829

Reference yield:

→ 2-isocyanato-1,3-dimethoxybenzene (50528-53-5)

Guidance literature:

2,6-Dimethoxybenzoylchlorid, NaN3;

DOI:10.1021/jm00208a008

upstream raw materials:

bis(trichloromethyl) carbonate

2,6-dimethoxyaniline

Downstream raw materials:

3-(5-(3-(2,6-dimethoxyphenyl)ureido)-1H-indazol-3-yl)benzenesulfonamide