Thiochroman-4-one

Base Information

• Chemical Name: Thiochroman-4-one
• CAS No.: 3528-17-4
• Molecular Formula: C9H8OS
• Molecular Weight: 164.228
• Hs Code.: 29309099
• European Community (EC) Number: 222-548-1
• NSC Number: 153096,113603,64353
• UNII: 3SZW54A3MY
• DSSTox Substance ID: DTXSID10188762
• Nikkaji Number: J2.181D
• Wikidata: Q83060603
• Mol file: 3528-17-4.mol

Synonyms:Thiochroman-4-one;3528-17-4;2,3-dihydrothiochromen-4-one;2,3-Dihydro-4H-thiochromen-4-one;4H-1-Benzothiopyran-4-one, 2,3-dihydro-;NSC 64353;C9H8OS;EINECS 222-548-1;NSC-64353;NSC 113603;NSC 153096;NSC-113603;NSC-153096;2,3-dihydro-4H-1-benzothiopyran-4-one;4H-1-Benzothiopyran-4-one,3-dihydro-;4-thiochromanone;thiochroman-4-on;1-thiochroman-4-one;Thiochroman-4-one, 97%;SCHEMBL7417;SCHEMBL7418;3SZW54A3MY;NCIOpen2_000254;DTXSID10188762;NSC64353;MFCD00006882;NSC113603;NSC153096;STL451549;AKOS001057964;2,3-Dihydro-4H-thiochromen-4-one #;3,4-dihydro-2H-1-benzothiopyran-4-one;A6198;FT-0619524;EN300-05300;F31314;Z56914832

Chemical Property of Thiochroman-4-one

Chemical Property:

• Vapor Pressure: 0.0085mmHg at 25°C
• Melting Point: 28-30 °C(lit.)
• Refractive Index: n20/D 1.6395(lit.)
• Boiling Point: 293.7 °C at 760 mmHg
• Flash Point: 154.9 °C
• PSA: 42.37000
• Density: 1.241 g/cm³
• LogP: 2.36510
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.02958605
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,3-Dihydrothiochromen-4-one ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2C1=O
• Uses: Thiochroman-4-one was used as the starting reactant for synthesis of series of pyrazoles and isoxazoles.

Technology Process of Thiochroman-4-one

There total 16 articles about Thiochroman-4-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: 93.0%

thiochroman-4-ol (40316-60-7) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With dimethyl sulfoxide; triethylamine; In dichloromethane; at -40 - 20 ℃; for 8h;

DOI:10.1080/00397910701572597

Reference yield: 91.0%

thiochroman-4-one semicarbazone (93622-03-8) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With potassium permanganate; silica gel; In water; at 20 ℃; for 0.416667h;

DOI:10.1021/jo034217y

Reference yield: 80.0%

acide phenylthio-3 propanoique (5219-65-8) → 2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4)

Guidance literature:

With PPA; for 0.0166667h; microwave irradiation;

upstream raw materials:

acide phenylthio-3 propanoique

thiochroman-4-ol

4-(trimethylsilyloxy)thiochrom-3-ene

cyclohexanone

Downstream raw materials:

1-thiochroman-4-one phenylhydrazone

thiochromane

thiochroman-4-ol

thiochroman-4-one oxime

Refernces

• 1、 Upegui, Yulieth,Rios, Karina,Qui?ones, Wiston,Echeverri, Fernando,Archbold, Rosendo,Murillo, Javier D.,Torres, Fernando,Escobar, Gustavo,Vélez, Iván D.,Robledo, Sara M.. "Chroman-4-one hydrazones derivatives: synthesis, characterization, and in vitro and in vivo antileishmanial effects". . p. 2184 - 2199. Retrieved 2019.
• 2、 Duan, Shengguo,Jablasone, Saygbechi T.,Li, Chuan-Ying,Xu, Ze-Feng,Ye, Zihang. "Synthesis of benzothiazonine by rhodium-catalyzed denitrogenative transannulation of 1-sulfonyl-1,2,3-triazole and thiochromone". supporting information. p. 5758 - 5761. Retrieved 2021/07/12.
• 3、 -. "Synthesis method of 2,3-dihydrothiochromene-4-one and derivative thereof". Paragraph 0020; 0023-0025. . Retrieved 2020/02/14.