4-Methoxyphenyl isocyanate

Base Information

• Chemical Name: 4-Methoxyphenyl isocyanate
• CAS No.: 5416-93-3
• Molecular Formula: C8H7NO2
• Molecular Weight: 149.149
• Hs Code.: 29291090
• European Community (EC) Number: 226-513-1
• NSC Number: 7321
• UNII: C50O5096NC
• DSSTox Substance ID: DTXSID6063854
• Nikkaji Number: J217.988A
• Mol file: 5416-93-3.mol

Synonyms:4-Methoxyphenyl isocyanate;5416-93-3;1-Isocyanato-4-methoxybenzene;4-Methoxyphenylisocyanate;Benzene, 1-isocyanato-4-methoxy-;p-Anisyl isocyanate;p-Methoxyphenyl isocyanate;Isocyanic acid, p-methoxyphenyl ester;MFCD00002026;1-isocyanato-4-methoxy-benzene;C50O5096NC;NSC 7321;NSC-7321;EINECS 226-513-1;p-methoxyphenylisocyanate;4methoxyphenyl isocyanate;4-methoxyphenyl-isocyanate;p-Methoxyphenyl 1socyanate;4-ISOCYANATOANISOLE;p-methoxy phenyl isocyanate;4-ANISYL ISOCYANATE;4-methoxy phenyl isocyanate;4-methoxy-phenyl-isocyanate;para-methoxyphenyl isocyanate;4-(methoxy)-phenylisocyanate;1-isocyanato 4-methoxybenzene;SCHEMBL161063;UNII-C50O5096NC;ANISOLE, P-ISOCYANATO-;DTXSID6063854;FMDGXCSMDZMDHZ-UHFFFAOYSA-;1-Isocyanato-4-methoxybenzene #;NSC7321;4-Methoxyphenyl isocyanate, 99%;D-GALACTOSEDIETHYLDITHIOACETAL;Isocyanic Acid 4-Methoxyphenyl Ester;STK504584;AKOS000121133;FS-4222;BP-12956;SY012590;A7876;BB 0259237;FT-0618811;I0440;EN300-27207;F1945-0010

Chemical Property of 4-Methoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: Colorless or slight yellow liquid
• Vapor Pressure: 0.107mmHg at 25°C
• Melting Point: 101 °C
• Refractive Index: n20/D 1.548(lit.)
• Boiling Point: 221.522 °C at 760 mmHg
• Flash Point: 98.333 °C
• PSA: 38.66000
• Density: 1.063 g/cm³
• LogP: 1.66250
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 149.047678466
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

4-Methoxyphenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: C,Xi
• Statements: 20/21/22-34-36/37/38
• Safety Statements: 26-36/37/39-45-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N=C=O
• Uses: 4-Methoxyphenyl isocyanate has been used in the preparation of:6H-indolo[2,3-b]quinolines1-[2-(2-furyl)-8-methyl-9-substituted-8H-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c] pyrimidin-5-yl]-3-(4-methoxyphenyl)urea

Technology Process of 4-Methoxyphenyl isocyanate

There total 60 articles about 4-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: 100.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-methoxy-aniline (104-94-9) → 4-Methoxyphenyl isocyanate (5416-93-3)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmc.2013.03.075

Reference yield: 96.0%

C14H25NO3Si2 (77219-90-0) → Hexamethyldisiloxane (107-46-0) + 4-Methoxyphenyl isocyanate (5416-93-3)

Guidance literature:

at 120 ℃;

DOI:10.1016/S0040-4039(00)78690-4

Reference yield: 88.0%

9,10-dihydro-N-(4-methoxybenzoyl)-9,10-dimethyl-9,10-epoxyiminoanthracene (58696-05-2) → 4-Methoxyphenyl isocyanate (5416-93-3)

Guidance literature:

With triphenylphosphine; In benzene; Heating;

upstream raw materials:

4-methoxybenzoyl azide

O-benzoyl-N-(4-methoxy-benzoyl)-hydroxylamine

phosgene

4-methoxy-aniline

Downstream raw materials:

morpholine-4-carboxylic acid (4-methoxyphenyl)amide

methyl N-(4-methoxyphenyl)carbamate

1-propyl (4-methoxyphenyl)carbamate

(4-methoxy-phenyl)-carbamic acid octyl ester

Refernces

• 1、 Hou, Shicheng,Liang, Shishao,Zhang, Chao,Han, Yingmei,Liang, Jianhui,Hu, Hongyu,Zhang, Xingeng,Hu, Chun,Liu, Xiaoping,Zhang, Hong. "Design, synthesis and anticancer activity of a new series of n-aryl-n′-[4-(Pyridin-2-ylmethoxy)benzyl]urea derivatives". . . Retrieved 2021/06/25.
• 2、 Petti, Alessia,Fagnan, Corentin,van Melis, Carlo G. W.,Tanbouza, Nour,Garcia, Anthony D.,Mastrodonato, Andrea,Leech, Matthew C.,Goodall, Iain C. A.,Dobbs, Adrian P.,Ollevier, Thierry,Lam, Kevin. "Supporting-Electrolyte-Free Anodic Oxidation of Oxamic Acids into Isocyanates: An Expedient Way to Access Ureas, Carbamates, and Thiocarbamates". supporting information. p. 2614 - 2621. Retrieved 2021/06/27.