Methyl 3-iodobenzoate

Base Information

• Chemical Name: Methyl 3-iodobenzoate
• CAS No.: 618-91-7
• Molecular Formula: C8H7IO2
• Molecular Weight: 262.047
• Hs Code.: 29163900
• European Community (EC) Number: 210-570-4
• NSC Number: 34639
• UNII: CSC7QU45T9
• DSSTox Substance ID: DTXSID1060689
• Nikkaji Number: J96.151E
• Wikidata: Q72492097
• Mol file: 618-91-7.mol

Synonyms:Methyl 3-iodobenzoate;618-91-7;Benzoic acid, 3-iodo-, methyl ester;Methyl m-iodobenzoate;3-Iodomethylbenzoate;3-iodobenzoic acid methyl ester;Benzoic acid, m-iodo-, methyl ester;m-iodobenzoic acid methyl ester;methyl-m-iodobenzoate;Methyl3-iodobenzoate;EINECS 210-570-4;NSC 34639;NSC-34639;methyl-3-iodobenzoate;SCHEMBL281;2-iodo-3-methyl-benzoate;CSC7QU45T9;Methyl 3-iodobenzoate, 97%;3-(Methoxycarbonyl)iodobenzene;DTXSID1060689;3-Iodo-benzoic acid methyl ester;NSC34639;MFCD00061093;AKOS008904097;AC-7243;CS-W004679;AS-33139;A8569;AM20040870;FT-0602811;EN300-171492;W-105083

Chemical Property of Methyl 3-iodobenzoate

Chemical Property:

• Appearance/Colour: Pale yellow crystals
• Vapor Pressure: 0.00298mmHg at 25°C
• Melting Point: 54-57 °C
• Refractive Index: 1.597
• Boiling Point: 284.4 °C at 760 mmHg
• Flash Point: 125.8 °C
• PSA: 26.30000
• Density: 1.753 g/cm³
• LogP: 2.07780
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 3.1
• 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:

98% ^*data from raw suppliers

Methyl 3-iodobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N
• Statements: 41-51/53
• Safety Statements: 53-26-39-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Methyl 3-iodobenzoate

There total 24 articles about Methyl 3-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: 100.0%

3-Iodobenzoic acid (618-51-9) → methyl 3-iodo-benzoate (618-91-7)

Guidance literature:

With chloro-trimethyl-silane; In methanol;

Reference yield: 99.0%

methanol (67-56-1) + 3-Iodobenzoic acid (618-51-9) → methyl 3-iodo-benzoate (618-91-7)

Guidance literature:

With sulfuric acid; for 2.5h; Schlenk technique; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112710

Reference yield: 96.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) → methyl 3-iodo-benzoate (618-91-7)

Guidance literature:

With tetramethylammonium hydrogen sulfate; at 20 ℃; for 0.25h;

DOI:10.1055/s-2008-1032026

upstream raw materials:

Methyl 3-aminobenzoate

methanol

3-Iodobenzoic acid

diazomethane

Downstream raw materials:

3-iodobenzhydrazide

biphenyl-3,3'-dicarboxylic acid dimethyl ester

diphenylamine-2-carboxylic acid

triethyl m-iodoorthothiobenzoate

Refernces

• 1、 -. "Cyclometalated iridium complex as well as preparation method and application thereof". Paragraph 0043-0046. . Retrieved 2021/05/01.
• 2、 Liu, Chengwei,Ji, Chong-Lei,Zhou, Tongliang,Hong, Xin,Szostak, Michal. "Bimetallic Cooperative Catalysis for Decarbonylative Heteroarylation of Carboxylic Acids via C-O/C-H Coupling". supporting information. p. 10690 - 10699. Retrieved 2021/04/09.