3-Fluorobenzyl isocyanate

Base Information

• Chemical Name: 3-Fluorobenzyl isocyanate
• CAS No.: 102422-56-0
• Molecular Formula: C8H6 F N O
• Molecular Weight: 151.14
• Hs Code.: 2929109000
• European Community (EC) Number: 627-796-8
• DSSTox Substance ID: DTXSID60349200
• Mol file: 102422-56-0.mol

Synonyms:3-Fluorobenzyl isocyanate;102422-56-0;1-fluoro-3-(isocyanatomethyl)benzene;3-FLUOROBENZylisoCYANATE;benzene, 1-fluoro-3-(isocyanatomethyl)-;MFCD02093692;3-fluoro-benzyl isocyanate;SCHEMBL5263;3-fluorophenylmethyl isocyanate;3-Fluorobenzyl isocyanate, 98%;DTXSID60349200;1-fluoro-3-isocyanatomethylbenzene;GEO-01394;STK504625;AKOS005171733;AS-79981;BB 0254655;CS-0269157;FT-0642483;EN300-270964;A800573;W-200070

Chemical Property of 3-Fluorobenzyl isocyanate

Chemical Property:

• Vapor Pressure: 0.386mmHg at 25°C
• Refractive Index: n20/D 1.506(lit.)
• Boiling Point: 197.1°Cat760mmHg
• Flash Point: 71.6°C
• PSA: 29.43000
• Density: 1.09g/cm³
• LogP: 1.66150
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.043341977
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

1-Fluoro-3-(isocyanatomethyl)benzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)CN=C=O

Technology Process of 3-Fluorobenzyl isocyanate

There total 4 articles about 3-Fluorobenzyl 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%

(3-fluorophenyl)methanamine (100-82-3) + bis(trichloromethyl) carbonate (32315-10-9) → 3-fluorobenzylisocyanate (102422-56-0)

Guidance literature:

With triethylamine; In dichloromethane;

DOI:10.1016/j.bmc.2013.03.075

Reference yield:

(3-fluorophenyl)acetic acid (331-25-9) → 3-fluorobenzylisocyanate (102422-56-0)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 - 80 ℃; for 1.25h; Inert atmosphere;

DOI:10.1016/j.bmc.2012.11.050

Reference yield:

m-Fluorobenzonitrile (403-54-3) → 3-fluorobenzylisocyanate (102422-56-0)

Guidance literature:

Multi-step reaction with 2 steps

1: B₂H₆ / tetrahydrofuran

2: dioxane / Heating

With diborane; In tetrahydrofuran; 1,4-dioxane;

DOI:10.1021/jm00157a034

upstream raw materials:

(3-fluorophenyl)methanamine

trichloromethyl chloroformate

m-Fluorobenzonitrile

bis(trichloromethyl) carbonate

Downstream raw materials:

Imidazole-1-carboxylic acid 3-fluoro-benzylamide

C₈H₇FNO₄S^(1-)*K⁽¹⁺⁾

pyridine

dimethyl 4-aminoisophthalate