Isobromindione

Base Information

• Chemical Name: Isobromindione
• CAS No.: 1470-35-5
• Molecular Formula: C15H9 Br O2
• Molecular Weight: 301.139
• Hs Code.: 2914700090
• European Community (EC) Number: 216-000-0
• UNII: J1J87P409K
• DSSTox Substance ID: DTXSID90862674
• Nikkaji Number: J22.751J
• Wikipedia: Isobromindione
• Wikidata: Q15264815
• NCI Thesaurus Code: C65971
• Metabolomics Workbench ID: 154342
• ChEMBL ID: CHEMBL2104325
• Mol file: 1470-35-5.mol

Synonyms:5-bromo-2-phenyl-1,3-indanedione;Uridion

Chemical Property of Isobromindione

Chemical Property:

• Vapor Pressure: 5.96E-09mmHg at 25°C
• Refractive Index: 1.4650 (estimate)
• Boiling Point: 468.5°Cat760mmHg
• Flash Point: 161.8°C
• PSA: 34.14000
• Density: 1.569g/cm³
• LogP: 3.61190
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.97859
• Heavy Atom Count: 18
• Complexity: 360

Purity/Quality:

99% ^*data from raw suppliers

ISOBROMINDIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br

Technology Process of Isobromindione

There total 4 articles about Isobromindione 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:

phenylacetic acid (103-82-2) + 4-bromophthalic anhydride (86-90-8) → 5-bromo-2-phenyl-indan-1,3-dione (1470-35-5)

Guidance literature:

With sodium acetate; at 220 - 240 ℃; Erwaermen des Reaktionsprodukts mit Natriummethylat in Methanol;

DOI:10.1021/ja01299a005

Reference yield:

4-bromo-o-xylene (583-71-1) → 5-bromo-2-phenyl-indan-1,3-dione (1470-35-5)

Guidance literature:

Multi-step reaction with 2 steps

1: KMnO₄

2: (i) Ac₂O, H₂SO₄, (ii) /BRN= 1099647/, NaOAc, (iii) NaOMe, MeOH

With potassium permanganate;

DOI:10.1021/jm00308a035

Reference yield:

phenylacetic acid (103-82-2) + 4-bromophthalic acid (6968-28-1) → 5-bromo-2-phenyl-indan-1,3-dione (1470-35-5)

Guidance literature:

Multistep reaction; (i) Ac₂O, H₂SO₄, (ii) /BRN= 1099647/, NaOAc, (iii) NaOMe, MeOH;

DOI:10.1021/jm00308a035

upstream raw materials:

phenylacetic acid

4-bromophthalic anhydride

4-bromophthalic acid

4-bromo-o-xylene

Refernces

• 1、 Hrnciar,Hrnciarova,Kovalcik. "On the phthalides and 1,3-indaniones. XXIX. Preparation and anticoagulation activity of 2-phenyl-1,3-indandiones substituted in the position 5 of the indandione and in the position 4' of the phenyl nucleus". . p. 118 - 121. Retrieved 2007/10/07.