3-Fluoro-4-iodotoluene

Base Information

• Chemical Name: 3-Fluoro-4-iodotoluene
• CAS No.: 452-79-9
• Molecular Formula: C7H6 F I
• Molecular Weight: 236.028
• Hs Code.: 29039990
• DSSTox Substance ID: DTXSID70379073
• Nikkaji Number: J3.474.453J
• Wikidata: Q72473740
• Mol file: 452-79-9.mol

Synonyms:3-Fluoro-4-iodotoluene;452-79-9;2-fluoro-1-iodo-4-methylbenzene;Benzene, 2-fluoro-1-iodo-4-methyl-;MFCD00143162;2-fluoro-1-iodo-4-methyl-benzene;SCHEMBL242309;3-Fluoro-4-iodotoluene, 97%;4-methyl-2-fluoro-1-iodobenzene;DTXSID70379073;XVHYSMVSLDIUCM-UHFFFAOYSA-N;AKOS009157793;CS-W010323;DS-12549;SY020670;A7143;FT-0632148;EN300-179223;J-509353

Chemical Property of 3-Fluoro-4-iodotoluene

Chemical Property:

• Appearance/Colour: colorless to light yellow liqui
• Vapor Pressure: 0.285mmHg at 25°C
• Refractive Index: n20/D 1.5810(lit.)
• Boiling Point: 138-139 °C9 mm Hg(lit.)
• Flash Point: 92 ºC
• PSA: 0.00000
• Density: 1.803
• LogP: 2.73870
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 235.94983
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

97% ^*data from raw suppliers

3-Fluoro-4-Iodotoluene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 52/53
• Safety Statements: 23-24/25-61-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)I)F

Technology Process of 3-Fluoro-4-iodotoluene

There total 4 articles about 3-Fluoro-4-iodotoluene 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: 44.0%

2-fluoro-4-methylaniline (452-80-2) → 2‐fluoro‐1‐iodo‐4‐methylbenzene (452-79-9)

Guidance literature:

2-fluoro-4-methylaniline; With hydrogenchloride; sodium nitrite; at 10 ℃; for 1h;

With potassium iodide; for 2h; Heating;

DOI:10.3390/90600405

Reference yield:

4-bromo-3-fluorotoluene (452-74-4) → 2‐fluoro‐1‐iodo‐4‐methylbenzene (452-79-9)

Guidance literature:

4-bromo-3-fluorotoluene; With n-butyllithium; In tetrahydrofuran; hexane; at -72 ℃; for 1h; Inert atmosphere;

With iodine; In tetrahydrofuran; hexane; at -60 - 20 ℃; Inert atmosphere;

Reference yield:

m-Fluorotoluene (352-70-5) → 2‐fluoro‐1‐iodo‐4‐methylbenzene (452-79-9) + 4-fluoro-1-iodo-2-methylbenzene (66256-28-8)

Guidance literature:

With tetrachloromethane; sulfuric acid; iodine; sodium nitrite; at 160 - 170 ℃;

upstream raw materials:

m-Fluorotoluene

2-fluoro-4-methylaniline

4-bromo-3-fluorotoluene

Downstream raw materials:

C₁₂H₈F₂O

2-methyl-3-hydroxybenzoic acid methyl ester

2-fluoro-4-methylbenzoyl chloride

Refernces

• 1、 -. "4-[2,3-DIFLUORO-6-(2-FLUORO-4-METHYL-PHENYLSULFANYL)-PHENYL]-PIPERIDINE". Page/Page column 16; 17. . Retrieved 2009/07/18.
• 2、 Marino, Sharon T.,Stachurska-Buczek, Danuta,Huggins, Daniel A.,Krywult, Beata M.,Sheehan, Craig S.,Nguyen, Thao,Choi, Neil,Parsons, Jack G.,Griffiths, Peter G.,James, Ian W.,Bray, Andrew M.,White, Jonathan M.,Boyce, Rustum S.. "Synthesis of chiral building blocks for use in drug discovery". . p. 405 - 426. Retrieved 2007/10/03.