4-Fluorophenyl isocyanate

Base Information

• Chemical Name: 4-Fluorophenyl isocyanate
• CAS No.: 1195-45-5
• Molecular Formula: C7H4FNO
• Molecular Weight: 137.113
• Hs Code.: 29291090
• European Community (EC) Number: 214-799-0
• NSC Number: 82348
• UNII: B2A7JE8GHW
• DSSTox Substance ID: DTXSID00152472
• Nikkaji Number: J149.484H
• Mol file: 1195-45-5.mol

Synonyms:4-Fluorophenyl isocyanate;1195-45-5;1-Fluoro-4-isocyanatobenzene;4-fluorophenylisocyanate;p-Fluorophenyl isocyanate;Benzene, 1-fluoro-4-isocyanato-;B2A7JE8GHW;EINECS 214-799-0;NSC-82348;1-fluoro-4-isocyanato-benzene;Isocyanic Acid 4-Fluorophenyl Ester;MFCD00002023;p-fluorophenylisocyanate;4fluorophenyl isocyanate;p-fluor-phenylisocyanate;4-Fluoroisocyanatobenzene;4-fluoro phenylisocyanate;4-fluoro-phenylisocyanate;4-fluorophenyl-isocyanate;UNII-B2A7JE8GHW;parafluorophenyl isocyanate;4-fluoro phenyl isocyanate;4-fluoro-phenyl isocyanate;para-fluorophenyl isocyanate;SCHEMBL93163;4-fluoro-1-isocyanatobenzene;1-Fluoro-4-isocyanatobenzene #;4-Fluorophenyl isocyanate, 99%;DSVGFKBFFICWLZ-UHFFFAOYSA-;DTXSID00152472;Isocyanic acid p-fluorophenyl ester;NSC82348;Isocyanic acid, p-fluorophenyl ester;GEO-03776;NSC 82348;STK504589;AKOS000120358;AM62613;AS-19235;BB 0259238;FT-0618554;I0339;EN300-20381;A804312;J-504628;W-108508;F1945-0006

Chemical Property of 4-Fluorophenyl isocyanate

Chemical Property:

• Appearance/Colour: Clear light yellow to amber liquid
• Vapor Pressure: 1.74mmHg at 25°C
• Refractive Index: n20/D 1.5141(lit.)
• Boiling Point: 166.9 °C at 760 mmHg
• Flash Point: 52.8 °C
• PSA: 29.43000
• Density: 1.12 g/cm³
• LogP: 1.79300
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive/Lachrymatory
• Water Solubility.: Decomposes
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 137.027691913
• Heavy Atom Count: 10
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorophenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn，T，C，T+
• Hazard Codes: Xn,T,C,T+
• Statements: 20/21/22-36-42-36/37/38-26
• Safety Statements: 23-26-36/37-45-38-28A

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=O)F
• Uses: 4-Fluorophenyl isocyanate acts as a reagent in the preparation of tris-ureas as transmembrane anion transporters, solid phase combinatorial synthesis of peptides as integrin inhibitors.

Technology Process of 4-Fluorophenyl isocyanate

There total 15 articles about 4-Fluorophenyl 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-fluoroaniline (371-40-4) → para-fluorophenyl isocyanate (1195-45-5)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmc.2013.03.075

Reference yield: 97.93%

carbon disulfide (75-15-0,12122-00-8) + 4-fluoroaniline (371-40-4) → para-fluorophenyl isocyanate (1195-45-5)

Guidance literature:

carbon disulfide; 4-fluoroaniline; With triethylamine; In tetrahydrofuran; at 0 - 25 ℃; for 12h;

With p-toluenesulfonyl chloride; In tetrahydrofuran; at 0 ℃; for 1h;

Reference yield: 81.0%

phosgene (75-44-5) + (4-Fluoro-phenyl)-trimethylsilanyl-amine (33407-00-0) → para-fluorophenyl isocyanate (1195-45-5)

Guidance literature:

In toluene; at 15 - 20 ℃; for 1h;

DOI:10.1134/S1070363206010208

upstream raw materials:

O-cyclododecyl-N-(4-fluorophenyl)selenocarbamate

N-(4-fluorophenyl)selenocarbamate of cholestanol

4-fluoroaniline

trichloromethyl chloroformate

Downstream raw materials:

N-(5-chloro-[2]pyridyl)-N'-(4-fluoro-phenyl)-urea

1-(4-acetylphenyl)-3-(4-fluorophenyl)urea

3-(4-fluorophenyl)-1-(4-tolyl)urea

1-(4-fluorophenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

Refernces

• 1、 Zhang, Qi,Bai, Ping,Zheng, Cheng,Cheng, Yao,Wang, Tao,Lu, Xiaoxia. "Design, synthesis, insecticidal activity and molecular docking of doramectin derivatives". . p. 2387 - 2396. Retrieved 2019.
• 2、 Li, Meng,Xue, Na,Liu, Xingang,Wang, Qiaoyun,Yan, Hongyi,Liu, Yifan,Wang, Lei,Shi, Xiaowei,Cao, Deying,Zhang, Kai,Zhang, Yang. "Discovery of Potent EGFR Inhibitors With 6-Arylureido-4-anilinoquinazoline Derivatives". . . Retrieved 2021/06/14.
• 3、 Feng, Jian,Li, Tai,Liang, Shishao,Zhang, Chuanming,Tan, Xiaoyu,Ding, Ning,Wang, Xin,Liu, Xiaoping,Hu, Chun. "Synthesis and biological evaluation of a new series of 1-aryl-3-[4-(pyridin-2-ylmethoxy)phenyl]urea derivatives as new anticancer agents". . p. 1413 - 1423. Retrieved 2020/05/22.