3-(2-Tolyl)-1H-2-benzopyran-1-one

Base Information

• Chemical Name: 3-(2-Tolyl)-1H-2-benzopyran-1-one
• CAS No.: 73318-30-6
• Molecular Formula: C16H12O2
• Molecular Weight: 236.27
• DSSTox Substance ID: DTXSID00357344
• Nikkaji Number: J513.713F
• Wikidata: Q82137229
• Mol file: 73318-30-6.mol

Synonyms:3-(2-TOLYL)-1H-2-BENZOPYRAN-1-ONE;73318-30-6;3-(2-methylphenyl)isochromen-1-one;3-(o-Tolyl)-1H-isochromen-1-one;SCHEMBL17128790;3-(2'-methylphenyl)-isocoumarin;DTXSID00357344;NSC785603;AKOS004907734;NSC-785603;3-(2-methylphenyl)-1H-isochromen-1-one

Chemical Property of 3-(2-Tolyl)-1H-2-benzopyran-1-one

Chemical Property:

• Vapor Pressure: 1.84E-06mmHg at 25°C
• Refractive Index: 1.623
• Boiling Point: 395.4°C at 760 mmHg
• Flash Point: 166.5°C
• PSA: 30.21000
• Density: 1.208g/cm³
• LogP: 3.76840
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.083729621
• Heavy Atom Count: 18
• Complexity: 358

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C2=CC3=CC=CC=C3C(=O)O2

Technology Process of 3-(2-Tolyl)-1H-2-benzopyran-1-one

There total 24 articles about 3-(2-Tolyl)-1H-2-benzopyran-1-one 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%

Homophthalic acid (89-51-0) + ortho-toluoyl chloride (933-88-0) → 3-(o-methylphenyl)-1H-2-benzopyran-1-one (73318-30-6)

Guidance literature:

at 150 ℃; Microwave irradiation;

DOI:10.2174/157018010790945805

Reference yield: 85.0%

N-methoxybenzamide (2446-51-7) + 2-(dimethyl(oxo)-λ6-sulfaneylidene)-1-(o-tolyl)ethan-1-one → 3-(o-methylphenyl)-1H-2-benzopyran-1-one (73318-30-6)

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; cesium acetate; Trimethylacetic acid; In 1,2-dichloro-ethane; at 100 ℃; for 18h; Inert atmosphere;

DOI:10.1039/c7cc07753j

Reference yield: 83.0%

2-bromobenzoic acid methyl ester (610-94-6) + 1-ethynyl-2-methylbenzene (766-47-2) → 3-(o-methylphenyl)-1H-2-benzopyran-1-one (73318-30-6)

Guidance literature:

With copper(l) iodide; sodium hydroxide; In acetonitrile; at 100 ℃; for 24h; regioselective reaction; Sealed tube; Inert atmosphere;

DOI:10.1016/j.tetlet.2017.05.019

upstream raw materials:

2-Methyl-benzoic acid methyl ester

o-<(trimethylsilyl)methyl>benzoyl chloride

benzocyclobutenone

N,N-diethyl-ortho-toluamide

Downstream raw materials:

3-o-tolyl-isoquinolin-1-ol