3-Iodophenylacetonitrile

Base Information

• Chemical Name: 3-Iodophenylacetonitrile
• CAS No.: 130723-54-5
• Molecular Formula: C8H6IN
• Molecular Weight: 243.047
• Hs Code.: 2926909090
• European Community (EC) Number: 626-941-2
• DSSTox Substance ID: DTXSID30374766
• Wikidata: Q72484328
• Mol file: 130723-54-5.mol

Synonyms:3-Iodophenylacetonitrile;130723-54-5;2-(3-iodophenyl)acetonitrile;3-Iodobenzyl cyanide;Benzeneacetonitrile, 3-iodo-;(3-iodophenyl)acetonitrile;MFCD00040890;3-iodophenyacetonitrile;SCHEMBL481477;3-Iodophenylacetonitrile, 90%;DTXSID30374766;LVOKGAHCTHNWIL-UHFFFAOYSA-N;CK2047;AKOS015853866;AS-59391;CS-0156899;FT-0615910;I1002;EN300-175139;A806138;J-005861

Chemical Property of 3-Iodophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000674mmHg at 25°C
• Melting Point: 34-38 °C(lit.)
• Refractive Index: 1.624
• Boiling Point: 308.6 °C at 760 mmHg
• Flash Point: 140.4 °C
• PSA: 23.79000
• Density: 1.764g/cm³
• LogP: 2.35728
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Light Sensitive
• Solubility.: soluble in Methanol
• Water Solubility.: Insoluble in water
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 242.95450
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

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

3-Iodobenzyl cyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38-21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)I)CC#N
• Uses: 3-Iodophenylacetonitrile is a important organic intermediate. It is used in agrochemical, pharmaceutical and dyestuff field.

Technology Process of 3-Iodophenylacetonitrile

There total 4 articles about 3-Iodophenylacetonitrile 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: 90.0%

(3-bromophenyl)acetonitrile (31938-07-5) → (3-iodophenyl)acetonitrile (130723-54-5)

Guidance literature:

With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; sodium iodide; In 1,4-dioxane; dichloromethane; at 180 ℃; for 0.5h; under 9050.33 Torr; Flow reactor; Inert atmosphere;

DOI:10.1002/anie.201409595

Reference yield: 57.0%

→ (3-iodophenyl)acetonitrile (130723-54-5)

Guidance literature:

Reference yield:

3-(2-Cyanoprop-2-yl)phenyl iodide (130723-53-4) + m-Iodobenzyl bromide (49617-83-6) → (3-iodophenyl)acetonitrile (130723-54-5)

Guidance literature:

With tetrabutylammomium bromide; In dichloromethane; water;

upstream raw materials:

3-(2-Cyanoprop-2-yl)phenyl iodide

m-Iodobenzyl bromide

potassium cyanide

(3-bromophenyl)acetonitrile

Downstream raw materials:

4-cyano-4-(3-iodophenyl)-3,4,5,6-tetrahydro-2H-pyran

C₁₈H₁₄FNO₂

C₁₈H₁₅NO₂

C₁₀H₈IN

Refernces

• 1、 Glock, Jutta,Allen, James,Niderman, Thierry,Haas, Hans Ulrich,Chollet, Renold,Eberle, Martin,Renold, Peter,Lutz, William,Ehrler, Juerg,Valentini, Marian,Walti, Markus,Sieger, Evelyne,Vettiger, Thomas,Brunner, Hans,Penzotti, Julie E.,Grootenhuis, Peter D. J.,Bondy, Steven,Comer, Daniel D.,Cheng, Soan,Steiger, Arthur,Zeller, Martin,Laue, Grit,Friedmann, Adrian,Jacob, Olivier,Nina, Mafalda,Widmer, Hans-Juerg,Kreuz, Klaus,Craig, G. Wayne. "Lead-discovery of bis-aromatic alkynes: A novel class of herbicides". . p. 23 - 28. Retrieved 2008/09/20.
• 2、 -. "HETEROCYCLIC DERIVATIVES". . . Retrieved 2008/06/13.