4-Phenoxyphenyl isocyanate

Base Information

• Chemical Name: 4-Phenoxyphenyl isocyanate
• CAS No.: 59377-19-4
• Molecular Formula: C13H9NO2
• Molecular Weight: 211.22
• Hs Code.: 29291000
• European Community (EC) Number: 626-491-7
• DSSTox Substance ID: DTXSID70370560
• Nikkaji Number: J308.901K
• Mol file: 59377-19-4.mol

Synonyms:4-Phenoxyphenyl isocyanate;59377-19-4;4-Phenoxyphenylisocyanate;1-isocyanato-4-phenoxybenzene;Benzene, 1-isocyanato-4-phenoxy-;1-isocyanato-4-phenoxy-benzene;MFCD00013876;p-phenoxyphenylisocyanate;4-phenoxyphenyl-isocyanate;4-phenoxy phenyl isocyanate;4-phenyloxyphenyl isocyanate;SCHEMBL242048;1-isocyanato-4-phenoxy benzene;DTXSID70370560;4-Phenoxyphenyl isocyanate, 98%;PNBUGOFIKAHZRW-UHFFFAOYSA-N;CL8865;GEO-02103;AKOS005206708;FT-0619373;EN300-271014;A832289;W-200449;F1945-0016

Chemical Property of 4-Phenoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: Clear colorless to slightly yellow liquid
• Vapor Pressure: 0.000725mmHg at 25°C
• Refractive Index: n20/D 1.595(lit.)
• Boiling Point: 307.4 °C at 760 mmHg
• Flash Point: 136 °C
• PSA: 38.66000
• Density: 1.09 g/cm³
• LogP: 3.44620
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.063328530
• Heavy Atom Count: 16
• Complexity: 247

Purity/Quality:

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

4-Phenoxyphenyl isocyanate 98% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=O
• Uses: 4-Phenoxyphenyl Isocyanate is a reagent used for the preparation of piperazinylquinazoline ureas by condensation of piperazinylquinazoline with aryl isocyanates. It is also reported to be used for the synthesis and evaluation of urea-based indazoles.

Technology Process of 4-Phenoxyphenyl isocyanate

There total 4 articles about 4-Phenoxyphenyl 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:

bis(trichloromethyl) carbonate (32315-10-9) + 4-phenoxyanilin (139-59-3) → p-phenoxyphenylisocyanate (59377-19-4)

Guidance literature:

In dichloromethane; at 0 ℃; Inert atmosphere;

DOI:10.1021/jm100691c

Reference yield:

4-Phenoxybenzoic acid (2215-77-2) → p-phenoxyphenylisocyanate (59377-19-4)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 - 105 ℃; for 1.16667h; Inert atmosphere;

DOI:10.1016/j.bmcl.2009.11.080

Reference yield:

4-phenoxyanilin (139-59-3) + trichloromethyl chloroformate (503-38-8) → p-phenoxyphenylisocyanate (59377-19-4)

Guidance literature:

With pyrographite; In ethyl acetate; for 5h; Heating;

upstream raw materials:

phosgene

4-phenoxyanilin

trichloromethyl chloroformate

4-Phenoxybenzoic acid

Downstream raw materials:

(4-phenoxy-phenyl)-carbamic acid-(2-diethylamino-ethyl ester)

Refernces

• 1、 Sit,Conway, Charles M.,Xie, Kai,Bertekap, Robert,Bourin, Clotilde,Burris, Kevin D.. "Oxime Carbamate-Discovery of a series of novel FAAH inhibitors". supporting information; experimental part. p. 1272 - 1277. Retrieved 2010/06/17.
• 2、 Lazewska,Kiec-Kononowicz, Katarzyna,Pertz,Elz,Stark,Schunack. "Piperidine-containing histamine H3 receptor antagonists of the carbamate series: The influence of the additional ether functionality". . p. 791 - 795. Retrieved 2007/10/03.