6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

Base Information

• Chemical Name: 6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
• CAS No.: 716-82-5
• Molecular Formula: C9H6 F3 N O S
• Molecular Weight: 233.21
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40371827
• Wikidata: Q82159294
• Mol file: 716-82-5.mol

Synonyms:716-82-5;6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one;2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]-thiazin-3-one;6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one;2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]thiazin-3-one;6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one;Enamine_001350;2H-1,4-Benzothiazin-3(4H)-one,6-(trifluoromethyl)-;SCHEMBL10651353;DTXSID40371827;CDCYQWJTDZXFCS-UHFFFAOYSA-N;HMS1397N08;MFCD00178754;STL306670;AKOS001060881;CCG-250989;PS-6490;CS-0094328;FT-0609651;A837285;Z56794467;6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

Chemical Property of 6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

Chemical Property:

• Melting Point: 192-194°C
• Boiling Point: 336.2±42.0 °C(Predicted)
• PKA: 12.20±0.20(Predicted)
• PSA: 54.40000
• Density: 1.441±0.06 g/cm3(Predicted)
• LogP: 2.88760
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 233.01221947
• Heavy Atom Count: 15
• Complexity: 269

Purity/Quality:

98%min ^*data from raw suppliers

2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]thiazin-3-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NC2=C(S1)C=CC(=C2)C(F)(F)F

Technology Process of 6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one

There total 2 articles about 6-(Trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-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:

(2-nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid (728-56-3) → 6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one (716-82-5)

Guidance literature:

With sodium tetrahydroborate; palladium on activated charcoal; In 1,4-dioxane; water; for 72h; Ambient temperature;

DOI:10.1139/v66-262

Reference yield:

→ 6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one (716-82-5)

Guidance literature:

(2-Nitro-4-trifluormethyl-phenylmercapto)-essigsaeure, SnCl2, konz. wss. HCl, Δ;

Reference yield: 18.0%

5-bromo-2-methoxybenzaldehyde (25016-01-7) + 6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one (716-82-5) → 2-[(5-bromo-2-methoxyphenyl)hydroxymethyl]-6-trifluoromethyl-2H-1,4-benzothiazin-3(4H)-one + 2-[(5-bromo-2-methoxyphenyl)hydroxymethyl]-6-trifluoromethyl-2H-1,4-benzothiazin-3(4H)-one

Guidance literature:

6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -78 - -55 ℃; Inert atmosphere;

5-bromo-2-methoxybenzaldehyde; In tetrahydrofuran; hexane; at -55 - 25 ℃; for 3.5h; Inert atmosphere;

DOI:10.1021/jm701605f

upstream raw materials:

(2-nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid

Downstream raw materials:

6-Trifluormethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-1,1-dioxid

Refernces