5-Iodophthalide

Base Information

• Chemical Name: 5-Iodophthalide
• CAS No.: 41284-92-8
• Molecular Formula: C8H5IO2
• Molecular Weight: 260.031
• DSSTox Substance ID: DTXSID00545264
• Wikidata: Q82422703
• Mol file: 41284-92-8.mol

Synonyms:5-IODOPHTHALIDE;41284-92-8;5-iodoisobenzofuran-1(3H)-one;5-IODO-3H-2-BENZOFURAN-1-ONE;5-iodo-1,3-dihydro-2-benzofuran-1-one;1(3H)-Isobenzofuranone, 5-iodo-;SCHEMBL4166245;DTXSID00545264;5-Iodo-2-benzofuran-1(3H)-one;AKOS015853683;G10953;A825502

Chemical Property of 5-Iodophthalide

Chemical Property:

• Boiling Point: 397.4 °C at 760 mmHg
• Flash Point: 194.1 °C
• PSA: 26.30000
• Density: 2.029 g/cm³
• LogP: 1.96160
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 259.93343
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

97% ^*data from raw suppliers

5-Iodo-3H-isobenzofuran-1-one ＞95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2=C(C=CC(=C2)I)C(=O)O1

Technology Process of 5-Iodophthalide

There total 2 articles about 5-Iodophthalide 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: 87.0%

5-bromophthalide (64169-34-2) → 5-iodoisobenzofuran-1(3H)-one (41284-92-8)

Guidance literature:

With copper(l) iodide; trans-N,N'-dimethylcyclohexane-1,2-diamine; sodium iodide; In 1,4-dioxane; at 110 ℃; for 18h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.bmcl.2015.12.003

Reference yield:

5-amino-3H-isobenzofuran-1-one (65399-05-5) → 5-iodoisobenzofuran-1(3H)-one (41284-92-8)

Guidance literature:

ueber die Diazonium-Verbindung;

DOI:10.1039/jr9310000867

Reference yield: 96.0%

5-iodoisobenzofuran-1(3H)-one (41284-92-8) + 4-dimethylamino-benzaldehyde (100-10-7) → 5-iodo-2-(p-dimethylaminophenyl)indan-1,3-dione

Guidance literature:

With sodium methylate; In ethyl acetate; Heating;

DOI:10.1007/BF00954613

upstream raw materials:

5-amino-3H-isobenzofuran-1-one

5-bromophthalide

Downstream raw materials:

2,2'-bis<5-iodo-2-(p-dimethylaminophenyl)indan-1,3-dione>

1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

BrH*C₁₉H₂₃FINO₂