2,6-Dimethyl-4-[[(4-methylbenzoyl)methyl]thio]pyrylium bromide

Base Information

• Chemical Name: 2,6-Dimethyl-4-[[(4-methylbenzoyl)methyl]thio]pyrylium bromide
• CAS No.: 5330-68-7
• Molecular Formula: C16H18O2S
• Molecular Weight: 274.3779
• DSSTox Substance ID: DTXSID80549568
• NSC Number: 2511
• Mol file: 5330-68-7.mol

Synonyms:5330-68-7;NSC 2511;DTXSID80549568;NSC2511;NSC-2511;2,6-DIMETHYL-4-[[(4-METHYLBENZOYL)METHYL]THIO]PYRYLIUM BROMIDE;2,6-Dimethyl-4-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyran-1-ium bromide

Chemical Property of 2,6-Dimethyl-4-[[(4-methylbenzoyl)methyl]thio]pyrylium bromide

Chemical Property:

• Vapor Pressure: 5.31E-07mmHg at 25°C
• Boiling Point: 412.1°C at 760 mmHg
• Flash Point: 198.2°C
• Density: 1.14g/cm³
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 352.01326
• Heavy Atom Count: 20
• Complexity: 287

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)CSC2=CC(=[O+]C(=C2)C)C.[Br-]

Technology Process of 2,6-Dimethyl-4-[[(4-methylbenzoyl)methyl]thio]pyrylium bromide

There total 2 articles about 2,6-Dimethyl-4-[[(4-methylbenzoyl)methyl]thio]pyrylium bromide 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: 80.0%

2,6-dimethyl-pyran-4-thione (1004-37-1) + 4-(bromoacetyl)toluene (619-41-0) → 2,6-dimethyl-4-(4-methyl-phenacylmercapto)-pyrylium; bromide (5330-68-7)

Guidance literature:

In acetone; Heating;

Reference yield:

2,6-dimethyl-pyran-4-thione (1004-37-1) + 4-(bromoacetyl)toluene (619-41-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 2,6-dimethyl-4-(4-methyl-phenacylmercapto)-pyrylium; bromide (5330-68-7)

Guidance literature:

at 15 ℃; Rate constant;

DOI:10.1021/ja01144a021

Reference yield: 36.0%

2,6-dimethyl-4-(4-methyl-phenacylmercapto)-pyrylium; bromide (5330-68-7) → 2-(2,6-Dimethyl-pyran-4-ylidene)-1-p-tolyl-ethanone (112894-66-3)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at -15 ℃; for 1h;

upstream raw materials:

2,6-dimethyl-pyran-4-thione

4-(bromoacetyl)toluene

benzene

Downstream raw materials:

2-(2,6-Dimethyl-pyran-4-ylidene)-1-p-tolyl-ethanone