2,4-Dimethoxyphenyl isocyanate

Base Information

• Chemical Name: 2,4-Dimethoxyphenyl isocyanate
• CAS No.: 84370-87-6
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• Hs Code.: 29291090
• European Community (EC) Number: 282-747-4
• UNII: BBD3Y6XDN3
• DSSTox Substance ID: DTXSID30233349
• Nikkaji Number: J236.286D
• Mol file: 84370-87-6.mol

Synonyms:2,4-Dimethoxyphenyl isocyanate;84370-87-6;1-Isocyanato-2,4-dimethoxybenzene;2,4-DIMETHOXYPHENylisoCYANATE;Benzene, 1-isocyanato-2,4-dimethoxy-;BBD3Y6XDN3;EINECS 282-747-4;UNII-BBD3Y6XDN3;SCHEMBL703276;DTXSID30233349;1-isocyanato-2,4-dimethoxy-benzene;MFCD00002005;STK504600;1-Isocyanato-2,4-dimethoxybenzene #;2,4-Dimethoxyphenyl isocyanate, 97%;AKOS000192589;1-isocyanato-2,4-bis(methyloxy)benzene;AS-60360;2,4-DIMETHOXY-1-ISOCYANATOBENZENE;BB 0254465;FT-0610143;EN300-147996;A840766;J-504811;F2190-0553

Chemical Property of 2,4-Dimethoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: clear light yellow liquid after melting
• Vapor Pressure: 0.00568mmHg at 25°C
• Melting Point: 31-32°C
• Refractive Index: 1.5465-1.5485
• Boiling Point: 273.6 °C at 760 mmHg
• Flash Point: 131.6 °C
• PSA: 47.89000
• Density: 1.1 g/cm³
• LogP: 1.67110
• Sensitive.: Moisture Sensitive
• 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: 201

Purity/Quality:

99% ^*data from raw suppliers

1-Isocyanato-2,4-dimethoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22-42
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)N=C=O)OC
• Uses: 2,4-Dimethoxyphenyl isocyanate has been used in the preparation of pyrrolo[3,2-d]pyrimidines.

Technology Process of 2,4-Dimethoxyphenyl isocyanate

There total 8 articles about 2,4-Dimethoxyphenyl 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: 76.0%

di-tert-butyl dicarbonate (24424-99-5) + 2,4-Dimethoxyaniline (2735-04-8,161687-55-4) → 2,4-dimethoxyphenyl isocyanate (84370-87-6)

Guidance literature:

With dmap; In acetonitrile; at 25 ℃; for 0.166667h;

Reference yield:

1-isocyano-2,4-dimethoxybenzene (1984-21-0) → 2,4-dimethoxyphenyl isocyanate (84370-87-6) + 2,4-dimethoxybenzonitrile (4107-65-7)

Guidance literature:

With oxygen; In acetonitrile; for 24h; Irradiation;

DOI:10.1246/cl.1981.43

Reference yield:

trifluoromethylcopper(I) (77152-08-0) + 2,4-Dimethoxyaniline (2735-04-8,161687-55-4) → 2,4-dimethoxyphenyl isocyanate (84370-87-6) + 1,3-dimethoxy-4-(trifluoromethyl)benzene (106877-42-3) + 1,3-Dimethoxybenzene (151-10-0)

Guidance literature:

2,4-Dimethoxyaniline; With hydrogen fluoride; sodium nitrite; In water; acetonitrile; at 0 ℃; Inert atmosphere;

trifluoromethylcopper(I); In water; N,N-dimethyl-formamide; acetonitrile; at 0 ℃; for 0.25h; Overall yield = 24 %Spectr.; Inert atmosphere;

DOI:10.1039/c4cc04930f

upstream raw materials:

2,4-dimethoxybenzohydrazide

1-isocyano-2,4-dimethoxybenzene

phosgene

2,4-Dimethoxyaniline

Downstream raw materials:

1-(p-Chlor-phenyl)-3-(2,4-dimethoxy-phenyl)-harnstoff

C₁₁H₁₇N₃O₃

C₁₀H₁₅N₃O₃

1-(2,4-Dimethoxy-phenyl)-3-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-urea

Refernces

• 1、 Ghorbani-Choghamarani, Arash,Nikoorazm, Mohsen,Azadi, Gouhar. "One-pot and novel route for the synthesis of 4-substituted-1,2,4- triazolidine-3,5-diones". supporting information. p. 451 - 454. Retrieved 2014/03/21.
• 2、 Maiti, Arup,Reddy, P. V. Narasimha,Sturdy, Megan,Marler, Laura,Pegan, Scott D.,Mesecar, Andrew D.,Pezzuto, John M.,Cushman, Mark. "Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities". experimental part. p. 1873 - 1884. Retrieved 2009/12/31.