4-Acetylphenyl isocyanate

Base Information

• Chemical Name: 4-Acetylphenyl isocyanate
• CAS No.: 49647-20-3
• Molecular Formula: C9H7 N O2
• Molecular Weight: 161.16
• Hs Code.: 2929109000
• European Community (EC) Number: 628-339-5
• NSC Number: 223088
• DSSTox Substance ID: DTXSID00197949
• Nikkaji Number: J410.665B
• Mol file: 49647-20-3.mol

Synonyms:4-Acetylphenyl isocyanate;49647-20-3;1-(4-Isocyanatophenyl)ethanone;4-Acetylphenylisocyanate;4-Isocyanatoacetophenone;Ethanone, 1-(4-isocyanatophenyl)-;1-(4-isocyanatophenyl)ethan-1-one;4-ISOCYANATO ACETOPHENONE;MFCD00013879;NSC223088;4isocyanatoacetophenone;4-acetyl phenyl isocyanate;SCHEMBL219763;4-Acetylphenyl isocyanate, 97%;DTXSID00197949;1-(4-isocyanato-phenyl)-ethanone;1-(4-Isocyanatophenyl)ethanone #;BBL037661;GEO-00039;STK502562;AKOS005171096;NSC 223088;NSC-223088;VS-14349;FT-0618810;EN300-53737;A827781;W-200392

Chemical Property of 4-Acetylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00756mmHg at 25°C
• Melting Point: 35-37 °C(lit.)
• Refractive Index: 1.5050 (estimate)
• Boiling Point: 139 °C14 mm Hg(lit.)
• Flash Point: 107.7°C
• PSA: 46.50000
• Density: 1.09g/cm³
• LogP: 1.85650
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 211

Purity/Quality:

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

4-Acetylphenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 7-26-27-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)N=C=O
• Uses: 4-Acetylphenyl isocyanate may be used for the preparation of isocyanate-treated graphene oxide (iGO). It may be used for the following syntheses:(4S,5R)-2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate (4S,5R)-2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl phenyl acetate2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate

Technology Process of 4-Acetylphenyl isocyanate

There total 4 articles about 4-Acetylphenyl 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) + p-aminobenzophenone (99-92-3) → 4-acetylphenyl isocyanate (49647-20-3)

Guidance literature:

In dichloromethane; at 0 ℃; for 1h;

DOI:10.1016/j.cclet.2017.10.015

Reference yield:

4-acetylbenzoyl azide (114691-91-7) → 4-acetylphenyl isocyanate (49647-20-3)

Guidance literature:

at -261.15 ℃; Irradiation;

DOI:10.1039/b209775c

Reference yield:

sodium isocyanate (917-61-3) + para-chloroacetophenone (99-91-2) → 4-acetylphenyl isocyanate (49647-20-3)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; triethylamine; In toluene; at 110 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol400369n

upstream raw materials:

p-aminobenzophenone

trichloromethyl chloroformate

4-acetylbenzoyl azide

sodium isocyanate

Downstream raw materials:

(R)-N-<3-(4-acetylphenyl)-2-oxo-5-oxazolidinylmethyl>butyrate

C₁₉H₂₇NO₃

O-(1R,2S,5R)-5-methyl-2-isopropylcyclohexyl N-(4-acetylphenyl)carbamate

Refernces

• 1、 Ruan, Banfeng,Zhang, Yuezhou,Tadesse, Solomon,Preston, Sarah,Taki, Aya C.,Jabbar, Abdul,Hofmann, Andreas,Jiao, Yaqing,Garcia-Bustos, Jose,Harjani, Jitendra,Le, Thuy Giang,Varghese, Swapna,Teguh, Silvia,Xie, Yiyue,Odiba, Jephthah,Hu, Min,Gasser, Robin B.,Baell, Jonathan. "Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus". supporting information. . Retrieved 2020/02/04.
• 2、 Zeng, Rong,Chen, Peng-Hao,Dong, Guangbin. "Efficient Benzimidazolidinone Synthesis via Rhodium-Catalyzed Double-Decarbonylative C-C Activation/Cycloaddition between Isatins and Isocyanates". . p. 969 - 973. Retrieved 2016/02/18.