3-Fluorobenzylisocyanide

Base Information

• Chemical Name: 3-Fluorobenzylisocyanide
• CAS No.: 602261-87-0
• Molecular Formula: C8H6FN
• Molecular Weight: 135.141
• Hs Code.: 2926909090
• European Community (EC) Number: 673-583-8
• DSSTox Substance ID: DTXSID70374568
• Wikidata: Q82163181
• Mol file: 602261-87-0.mol

Synonyms:3-Fluorobenzylisocyanide;602261-87-0;1-fluoro-3-(isocyanomethyl)benzene;3-Fluorobenzyl isocyanide;3-fluorbenzylisocyanide;Benzene, 1-fluoro-3-(isocyanomethyl)- (9CI);SCHEMBL5452057;DTXSID70374568;3-fluorobenzylisocyanide, AldrichCPR;AKOS006276332;EN300-1868230;J-008527

Chemical Property of 3-Fluorobenzylisocyanide

Chemical Property:

• PSA: 0.00000
• LogP: 1.47570
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 135.048427358
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

98%Min ^*data from raw suppliers

PN100268:3-Fluorbenzylisocyanide 96 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]CC1=CC(=CC=C1)F

Technology Process of 3-Fluorobenzylisocyanide

There total 2 articles about 3-Fluorobenzylisocyanide 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:

N-(3-fluorobenzyl)formamide (180207-86-7) → 3-fluorobenzyl isonitrile (602261-87-0)

Guidance literature:

With sodium carbonate; triethylamine; trichlorophosphate; Yield given. Multistep reaction; 1.) CH₂Cl₂, 0 deg C, 1 h, 2.) CH₂Cl₂, 1 h;

DOI:10.1021/jm960070+

Reference yield:

(3-fluorophenyl)methanamine (100-82-3) → 3-fluorobenzyl isonitrile (602261-87-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / 4 h / 0 - 20 °C

2: 1.) POCl₃, Et₃N, 2.) aq. Na₂CO₃ / 1.) CH₂Cl₂, 0 deg C, 1 h, 2.) CH₂Cl₂, 1 h

With sodium carbonate; triethylamine; trichlorophosphate;

DOI:10.1021/jm960070+

Reference yield: 89.0%

7-bromo-3,3-dimethyl-3H-indole + 3-fluorobenzyl isonitrile (602261-87-0) → 7-bromo-2-(1-(3-fluorobenzyl)-1H-tetrazol-5-yl)-3,3-dimethylindoline

Guidance literature:

With trimethylsilylazide; In methanol; at 20 ℃;

DOI:10.1039/c8gc03039a

upstream raw materials:

N-(3-fluorobenzyl)formamide

(3-fluorophenyl)methanamine

Downstream raw materials:

C₂₀H₂₄FN₅O₂

C₂₃H₂₃BrFN₅O₂

Refernces