2-Fluoro-5-iodobenzonitrile

Base Information

• Chemical Name: 2-Fluoro-5-iodobenzonitrile
• CAS No.: 351003-36-6
• Molecular Formula: C7H3FIN
• Molecular Weight: 247.01
• Hs Code.: 29269090
• DSSTox Substance ID: DTXSID70381196
• Wikidata: Q72473588
• Mol file: 351003-36-6.mol

Synonyms:2-Fluoro-5-iodobenzonitrile;351003-36-6;2-fluoro-5-iodo-benzonitrile;Benzonitrile, 2-fluoro-5-iodo-;MFCD03094225;2-fluoro-5-iodobenzonitirile;SCHEMBL301704;DTXSID70381196;BIZHQRAAZMDWNK-UHFFFAOYSA-N;2-Fluoro-5-iodobenzonitrile, 97%;CK2142;AKOS005063927;AC-4073;AM61482;CS-W010230;PS-7517;SY009427;A1659;FT-0612056;EN300-70720;Q-200281

Chemical Property of 2-Fluoro-5-iodobenzonitrile

Chemical Property:

• Vapor Pressure: 0.0181mmHg at 25°C
• Melting Point: 72-76 °C(lit.)
• Refractive Index: 1.63
• Boiling Point: 253.6 °C at 760 mmHg
• Flash Point: 107.2 °C
• PSA: 23.79000
• Density: 1.98 g/cm³
• LogP: 2.30198
• Storage Temp.: Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 246.92942
• Heavy Atom Count: 10
• Complexity: 162

Purity/Quality:

98% ^*data from raw suppliers

2-Fluoro-5-iodobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T
• Statements: 20/21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1I)C#N)F
• Uses: 2-Fluoro-5-iodobenzonitrile may be used in the synthesis of 5-substituted-3-amino indazoles and 5-iodo-1-methyl-1H-indazol-3-amine.

Technology Process of 2-Fluoro-5-iodobenzonitrile

There total 1 articles about 2-Fluoro-5-iodobenzonitrile 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: 59.0%

3-cyano-4-fluorophenylboronic acid (214210-21-6) → 2-fluoro-5-iodobenzonitrile (351003-36-6)

Guidance literature:

With N-iodo-succinimide; potassium acetate; In acetonitrile; at 50 ℃; for 4h;

DOI:10.1021/acs.orglett.9b00942

Reference yield: 97.8%

2-fluoro-5-iodobenzonitrile (351003-36-6) + 3,3-Dimethylbut-1-yne (917-92-0) → 2-fluoro-5-(3,3-dimethylbut-1-yn-1-yl)benzonitrile

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 20 ℃; for 8h; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113604

Reference yield: 97.3%

2-fluoro-5-iodobenzonitrile (351003-36-6) + Cyclopropylacetylene (6746-94-7) → 2-fluoro-5-(cyclopropylethynyl)benzonitrile (1093306-97-8)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 20 ℃; for 8h; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113604

upstream raw materials:

3-cyano-4-fluorophenylboronic acid

Downstream raw materials:

N-[3-(3-cyano-4-fluorophenyl)prop-2-yn-1-yl]-N-(2,4-dimethoxybenzyl)-1H-pyrrole-2-carboxamide

C₃₃H₃₀FNO₄

C₃₉H₃₇NO₆

C₁₈H₁₉NO₆

Refernces