4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]-

Base Information

• Chemical Name: 4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]-
• CAS No.: 140381-13-1
• Molecular Formula: C16H11ClOS
• Molecular Weight: 286.782
• DSSTox Substance ID: DTXSID20384374
• Nikkaji Number: J1.633.860E
• Wikidata: Q82176479
• Mol file: 140381-13-1.mol

Synonyms:4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]-;140381-13-1;3-[(4-chlorophenyl)methyl]thiochromen-4-one;DTXSID20384374;CCG-244342;3-(4-Chlorobenzyl)-4H-1-benzothiopyran-4-one

Chemical Property of 4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]-

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 286.0219138
• Heavy Atom Count: 19
• Complexity: 371

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=CS2)CC3=CC=C(C=C3)Cl

Technology Process of 4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]-

There total 2 articles about 4H-1-Benzothiopyran-4-one, 3-[(4-chlorophenyl)methyl]- 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: 52.0%

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) + 4-chlorobenzaldehyde (104-88-1) → 3-(4-chloro-benzyl)-thiochromen-4-one (140381-13-1)

Guidance literature:

piperidine; at 150 ℃; for 2h;

Reference yield:

thiochromen-4-one (491-39-4) + 4-chlorobenzaldehyde (104-88-1) → 3-(4-chloro-benzyl)-thiochromen-4-one (140381-13-1)

Guidance literature:

With piperidine; at 105 ℃; for 1h;

DOI:10.1007/s11224-011-9860-6

Reference yield: 90.0%

3-(4-chloro-benzyl)-thiochromen-4-one (140381-13-1) → 3-(4-Chloro-benzyl)-1,1-dioxo-1H-1λ6-thiochromen-4-one (140381-19-7)

Guidance literature:

With dihydrogen peroxide; acetic acid; at 80 ℃; for 3h;

upstream raw materials:

2,3-dihydro-4H-[1]benzothiopyran-4-one

4-chlorobenzaldehyde

thiochromen-4-one

Downstream raw materials:

3-(4-Chloro-benzyl)-1,1-dioxo-1H-1λ⁶-thiochromen-4-one

(E)-3-(4-chlorobenzylidene)-2,3-dihydro-2-fluorothiochroman-4-one

2,3-difluoro-3-(α-fluoro-4-chlorobenzyl)-2,3-dihydrothiochroman-4-one