Benzoic acid, 2-iodo-, 1-methylethyl ester

Base Information

• Chemical Name: Benzoic acid, 2-iodo-, 1-methylethyl ester
• CAS No.: 79780-05-5
• Molecular Formula: C10H11IO2
• Molecular Weight: 290.101
• DSSTox Substance ID: DTXSID00451876
• Nikkaji Number: J1.106.343H
• Wikidata: Q82272155
• Mol file: 79780-05-5.mol

Synonyms:79780-05-5;Benzoic acid, 2-iodo-, 1-methylethyl ester;SCHEMBL11322884;DTXSID00451876;2-Iodobenzoic acid isopropyl ester;AKOS008948277

Chemical Property of Benzoic acid, 2-iodo-, 1-methylethyl ester

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 289.98038
• Heavy Atom Count: 13
• Complexity: 180

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)C1=CC=CC=C1I

Technology Process of Benzoic acid, 2-iodo-, 1-methylethyl ester

There total 7 articles about Benzoic acid, 2-iodo-, 1-methylethyl ester 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: 97.0%

2-Iodobenzoic acid (88-67-5) + isopropyl alcohol (67-63-0,8013-70-5) → 2-iodobenzoic acid isopropyl ester (79780-05-5)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃;

DOI:10.1016/j.tetlet.2009.11.025

Reference yield: 95.0%

2-iodo-propane (75-30-9) + 2-Iodobenzoic acid (88-67-5) → 2-iodobenzoic acid isopropyl ester (79780-05-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 24h; Ambient temperature;

DOI:10.1021/jo9617880

Reference yield: 93.0%

2-Iodobenzoyl chloride (609-67-6) + isopropyl alcohol (67-63-0,8013-70-5) → 2-iodobenzoic acid isopropyl ester (79780-05-5)

Guidance literature:

for 0.5h; Heating;

DOI:10.1021/jo051010r

upstream raw materials:

2-iodo-propane

2-Iodobenzoic acid

isopropyl benzoate

2-Iodobenzoyl chloride

Downstream raw materials:

isopropyl 2-methylbenzoate

2-iodylbenzoic acid 1-methylethyl ester

isopropyl 2-[2-(4-methoxyphenyl)ethynyl]benzoate

isopropyl 2-benzoylbenzoate