3-Iodophenyl acetate

Base Information

• Chemical Name: 3-Iodophenyl acetate
• CAS No.: 42861-71-2
• Molecular Formula: C8H7 I O2
• Molecular Weight: 262.047
• Hs Code.: 2915390090
• ChEMBL ID: CHEMBL458118
• DSSTox Substance ID: DTXSID10518207
• Nikkaji Number: J1.531.855D
• Wikidata: Q82380734
• Mol file: 42861-71-2.mol

Synonyms:3-iodophenyl acetate;42861-71-2;(3-iodophenyl) acetate;MFCD09029734;1-acetyloxy-3-iodo-benzene;CHEMBL458118;SCHEMBL1513774;DTXSID10518207;LWGMUQGQHHKINA-UHFFFAOYSA-N;AKOS015962640;DS-5890;AC-17671;SY318984;AM20040847;CS-0155012;C75148

Chemical Property of 3-Iodophenyl acetate

Chemical Property:

• PSA: 26.30000
• LogP: 2.21650
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 261.94908
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

99%min ^*data from raw suppliers

AceticAcid3-Iodo-phenylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC(=CC=C1)I

Technology Process of 3-Iodophenyl acetate

There total 6 articles about 3-Iodophenyl acetate 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: 99.0%

3-Iodophenol (626-02-8) + acetic anhydride (108-24-7) → 3-iodophenylacetate (42861-71-2)

Guidance literature:

With silver trifluoromethanesulfonate; at 60 ℃; for 0.025h; neat (no solvent);

DOI:10.1055/s-0030-1259999

Reference yield: 97.0%

3-Iodophenol (626-02-8) + acetyl chloride (75-36-5) → 3-iodophenylacetate (42861-71-2)

Guidance literature:

With dmap; triethylamine; In dichloromethane; for 2h;

DOI:10.1016/j.bmc.2004.02.031

Reference yield: 26.0%

iodobenzene (591-50-4) + [bis(acetoxy)iodo]benzene (3240-34-4) → 4-acetoxyiodobenzene (33527-94-5) + 2-iodophenyl acetate (32865-61-5) + 3-iodophenylacetate (42861-71-2)

Guidance literature:

With acetic anhydride; C₂₆H₂₉I₂N₃Pd; acetic acid; at 95 ℃; for 24h; Reagent/catalyst; Sealed tube;

DOI:10.1016/j.jorganchem.2021.122047

upstream raw materials:

m-(Trimethylsilyl)phenyl Acetate

3-Iodophenol

acetyl chloride

acetic anhydride

Downstream raw materials:

3-Iodophenol

1-(4-hydroxy-2-iodo-phenyl)-ethanone

1-(2-hydroxy-4-iodophenyl)ethan-1-one

3-(4-hydroxybutyl)phenyl acetate

Refernces

• 1、 Bach, Stéphane,Baratte, Blandine,Bazin, Marc-Antoine,Brachet-Botineau, Marie,Dao, Viet Hung,Denevault-Sabourin, Caroline,Gouilleux, Fabrice,Logé, Cédric,Marchand, Pascal,McCarthy, Florence O.,Ourliac-Garnier, Isabelle,Robert, Thomas,Thiéfaine, Jér?me,da Silva, Teresinha Gon?alves. "Dibenzofuran derivatives inspired from cercosporamide as dual inhibitors of pim and CLK1 kinases". . . Retrieved 2021/12/10.
• 2、 Doria, Filippo,Nadai, Matteo,Costa, Giosuè,Sattin, Giovanna,Gallati, Caroline,Bergamaschi, Greta,Moraca, Federica,Alcaro, Stefano,Freccero, Mauro,Richter, Sara N.. "Extended Naphthalene Diimides with Donor/Acceptor Hydrogen-Bonding Properties Targeting G-Quadruplex Nucleic Acids". . p. 4824 - 4833. Retrieved 2016/10/13.