2-Iodophenyl benzoate

Base Information

• Chemical Name: 2-Iodophenyl benzoate
• CAS No.: 129103-70-4
• Molecular Formula: C₁₃H₉IO₂
• Molecular Weight: 324.118
• DSSTox Substance ID: DTXSID201310406
• Nikkaji Number: J330.497C
• Mol file: 129103-70-4.mol

Synonyms:2-iodophenyl benzoate;Phenol, 2-iodo-, benzoate;Phenol, 2-iodo-, 1-benzoate;Benzoic acid 2-iodophenyl ester;JPIGAYWJRAMJIA-UHFFFAOYSA-N;DTXSID201310406;129103-70-4

Chemical Property of 2-Iodophenyl benzoate

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 323.96473
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2I

Technology Process of 2-Iodophenyl benzoate

There total 4 articles about 2-Iodophenyl benzoate 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: 89.0%

2-Iodophenol (533-58-4) + benzoyl chloride (98-88-4) → 2-iodophenyl benzoate (129103-70-4)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1055/s-0029-1216947

Reference yield:

benzoic acid (65-85-0,8013-63-6) → 2-iodophenyl benzoate (129103-70-4)

Guidance literature:

Multi-step reaction with 2 steps

1: (COCl)2, DMF / tetrahydrofuran

2: pyridine

With pyridine; oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran;

DOI:10.1021/jo00302a011

Reference yield:

benzoic acid-(2-dichloroiodanyl-phenyl ester) (109732-16-3) + acetic acid (64-19-7,77671-22-8) → 2-iodophenyl benzoate (129103-70-4) + chlorine (7782-50-5)

Guidance literature:

at 25 ℃; Equilibrium constant; sowie bei 45.2;

DOI:10.1021/ja01529a022

upstream raw materials:

2-Iodophenol

benzoyl chloride

benzoic acid-(2-dichloroiodanyl-phenyl ester)

acetic acid

Downstream raw materials:

O-benzoylsalicylic acid methyl ester

o-chlorophenyl benzoate

2-methylphenyl benzoate

2-(diphenylphosphano)phenyl benzoate

Refernces

• 1、 Mamat, Constantin,Flemming, Anke,Koeckerling, Martin,Steinbach, Joerg,Wuest, Frank R.. "Synthesis of benzoate-functionalized phosphanes as novel building blocks for the traceless staudinger ligation". experimental part. p. 3311 - 3321. Retrieved 2010/03/03.
• 2、 Horne, Stephen,Rodrigo, Russell. "A Complex Induced Proximity Effect in the Anionic Fries Rearrangement of o-Iodophenyl Benzoates: Synthesis of Dihydro-O-methylsterigmatocystin and Other Xanthones". . p. 4520 - 4522. Retrieved 2007/10/02.