Ethyl 2-iodobenzoate

Base Information

• Chemical Name: Ethyl 2-iodobenzoate
• CAS No.: 1829-28-3
• Molecular Formula: C9H9 I O2
• Molecular Weight: 276.074
• Hs Code.: 2916399090
• European Community (EC) Number: 605-985-6
• DSSTox Substance ID: DTXSID70385235
• Nikkaji Number: J410.606G
• Wikidata: Q82177891
• Mol file: 1829-28-3.mol

Synonyms:Ethyl 2-iodobenzoate;1829-28-3;Benzoic acid, 2-iodo-, ethyl ester;2-iodobenzoic acid ethyl ester;MFCD00051796;2-Iodo-benzoic acid ethyl ester;ethyl iodobenzoate;ethyl-2-iodobenzoate;SCHEMBL995737;DTXSID70385235;AKOS008948276;GS-3530;n-carbobenzoxyglycine-p-nitrophenyl ester;SY037880;CS-0085183;E1273;FT-0612667;D70261;A812732;J-520762

Chemical Property of Ethyl 2-iodobenzoate

Chemical Property:

• Vapor Pressure: 0.00505mmHg at 25°C
• Refractive Index: 1.584
• Boiling Point: 163-165°C/23mm
• Flash Point: 163-165°C/23mm
• PSA: 26.30000
• Density: 1.664g/cm³
• LogP: 2.46790
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Light Sensitive
• Solubility.: Difficult to mix.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 275.96473
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-Iodobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1I
• Uses: Ethyl 2-iodobenzoate is used as anti-infective, contraceptive agent and x-ray contrast medium for diagnostic radiology.

Technology Process of Ethyl 2-iodobenzoate

There total 12 articles about Ethyl 2-iodobenzoate 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%

ethanol (64-17-5) + 2-Iodobenzoic acid (88-67-5) → ethyl 2-iodobenzoate (1829-28-3)

Guidance literature:

With sulfuric acid; at 78 ℃; for 5h;

DOI:10.1080/00397911.2017.1319488

Reference yield: 93.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) → ethyl 2-iodobenzoate (1829-28-3)

Guidance literature:

benzoic acid ethyl ester; With (2,2,6,6-tetramethylpiperidido)₂Ag(CN)Li₂ ; In tetrahydrofuran; at -40 ℃; for 2h;

With iodine; In tetrahydrofuran; at 20 ℃; for 3h; Reagent/catalyst; chemoselective reaction;

DOI:10.1039/c9sc06060j

Reference yield: 90.0%

2-bromobenzoic acid ethyl ester (6091-64-1) → ethyl 2-iodobenzoate (1829-28-3)

Guidance literature:

With iodine; sodium iodide; In acetonitrile; at 20 ℃; for 36h; Inert atmosphere; UV-irradiation; Green chemistry;

DOI:10.1021/jacs.5b03220

upstream raw materials:

ethanol

2-Iodobenzoyl chloride

2-Iodobenzoic acid

benzoic acid ethyl ester

Downstream raw materials:

o-ethoxycarbonylphenyl-methylphosphinic acid ethyl ester

2-<2-(carboethoxy)phenyl>-1-ethoxyethene

2,2'-diselanediyl-di-benzoic acid

ethyl o-(1-propynyl)benzoate

Refernces

• 1、 Cao, Ke,Yan, Jianwei,Yan, Fulin,Yin, Tiantian. "Synthesis and evaluation of antitumor activity of dibenzodiazepine derivatives". . p. 1111 - 1122. Retrieved 2021.
• 2、 Barnoin, Guillaume,Burger, Alain,Dotsikas, Yannis,Gikas, Evagelos,Kalampaliki, Amalia D.,Kostakis, Ioannis K.,Le, Hoang-Ngoan,Mallick, Suman,Michel, Beno?t Y.,More, Yogesh W.,Vincent, Steve. "Synthesis, spectroscopic and computational evaluation of a xanthene-based fluorogenic derivatization reagent for the determination of primary amines". . . Retrieved 2021.
• 3、 Knight, Brian J.,Tolchin, Zachary A.,Smith, Joel M.. "A predictive model for additions to: N -alkyl pyridiniums". supporting information. p. 2693 - 2696. Retrieved 2021/03/18.