3-Fluorophenyl isocyanate

Base Information

• Chemical Name: 3-Fluorophenyl isocyanate
• CAS No.: 404-71-7
• Molecular Formula: C7H4FNO
• Molecular Weight: 137.113
• Hs Code.: 29291090
• DSSTox Substance ID: DTXSID20193403
• Nikkaji Number: J213.662G
• Mol file: 404-71-7.mol

Synonyms:3-Fluorophenyl isocyanate;404-71-7;1-Fluoro-3-isocyanatobenzene;3-Fluorophenylisocyanate;m-Fluorophenyl isocyanate;Benzene, 1-fluoro-3-isocyanato-;m-fluorophenylisocyanate;EINECS 206-966-1;C7H4FNO;Isocyanic Acid 3-Fluorophenyl Ester;3-fluoro-phenylisocyanate;3-fluorophenyl-isocyanate;3-fluoro phenyl isocyanate;3-fluoro-phenyl isocyanate;3-fluoro-isocyanato-benzene;1-isocyanato-3-fluorobenzene;SCHEMBL115285;1-fluoro-3-isocyanato-benzene;1-isocyanato-3-fluoro benzene;1-Fluoro-3-isocyanatobenzene #;3-Fluorophenyl isocyanate, 97%;DTXSID20193403;BBL104421;GEO-01422;MFCD00002015;STK504615;AKOS000167530;BP-12857;PS-10305;BB 0260025;FT-0615742;I0554;EN300-51933;A904593

Chemical Property of 3-Fluorophenyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 1.41mmHg at 25°C
• Refractive Index: n20/D 1.514(lit.)
• Boiling Point: 171.3 °C at 760 mmHg
• Flash Point: 41.7 °C
• PSA: 29.43000
• Density: 1.13 g/cm³
• LogP: 1.79300
• Storage Temp.: 0-6°C
• Sensitive.: Moisture Sensitive/Lachrymatory
• 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: 154

Purity/Quality:

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

3-Fluorophenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T, C
• Hazard Codes: Xn,T,C
• Statements: 10-20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)N=C=O
• Uses: 3-Fluorophenyl isocyanate was used in the synthesis of linezolid. It was also used in the preparation of substituted 6-ureidopurines, 6(N2-3-fluorophenyl)ureidopurine.

Technology Process of 3-Fluorophenyl isocyanate

There total 7 articles about 3-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%

meta-fluoroaniline (372-19-0) + bis(trichloromethyl) carbonate (32315-10-9) → 1-fluoro-3-isocyanatobenzene (404-71-7)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmc.2013.03.075

Reference yield: 85.0%

phosgene (75-44-5) + (3-fluoro-phenyl)-trimethylsilanyl-amine → 1-fluoro-3-isocyanatobenzene (404-71-7)

Guidance literature:

In toluene; at 15 - 20 ℃; for 1h;

DOI:10.1134/S1070363206010208

Reference yield: 45.2%

phosgene (75-44-5) + meta-fluoroaniline (372-19-0) → 1-fluoro-3-isocyanatobenzene (404-71-7)

Guidance literature:

In 1,4-dioxane; at 50 - 80 ℃; for 24h;

upstream raw materials:

phosgene

meta-fluoroaniline

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

3-(3-fluorophenyl)-1,1-dimethylurea

1,1-diethyl-3-(3-fluorophenyl)urea

C₈H₁₀FN₃O

C₁₅H₁₃FN₂O₄

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、 -. "2,3,4,9-tetrahydro-1H-pyridino-[3,4-b]-indole compound and application thereof". Paragraph 0084; 0093; 0094. . Retrieved 2019/03/25.