5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide

Base Information

• Chemical Name: 5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide
• CAS No.: 845644-47-5
• Molecular Formula: C₇H₆FNO₂S
• Molecular Weight: 187.195
• DSSTox Substance ID: DTXSID60478125
• Mol file: 845644-47-5.mol

Synonyms:845644-47-5;5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide;5-Fluoro-2,3-dihydrobenzo-[d]isothiazole 1,1-dioxide;5-fluoro-2,3-dihydro-1,2-benzothiazole 1,1-dioxide;5-fluoro-2,3-dihydro-1,2-benzothiazole-1,1-dione;C7H6FNO2S;5-Fluoro-2,3-dihydrobenzo[d]isothiazole1,1-dioxide;DTXSID60478125;AKOS016004241;CS-0238757;EN300-200736;5-fluoro-2,3-dihydro-1lambda6,2-benzothiazole-1,1-dione

Chemical Property of 5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide

Chemical Property:

• PSA: 54.55000
• LogP: 2.02720
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 187.01032777
• Heavy Atom Count: 12
• Complexity: 272

Purity/Quality:

98% ^*data from raw suppliers

5-fluoro-2,3-dihydro-1,2-benzothiazole-1,1-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2=C(C=CC(=C2)F)S(=O)(=O)N1

Technology Process of 5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide

There total 5 articles about 5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide 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: 33.0%

5-fluoro-1,1,3-trioxo-2,3-dihydrobenzo[d]isothiazine (29083-18-9) → 1,1-dioxo-2,3-dihydrobenzo[d]isothiazol-5-yl fluoride (845644-47-5)

Guidance literature:

With hydrogenchloride; zinc; In ethanol; at 25 ℃; for 2h;

Reference yield:

5-fluoro-2-methylbenzenesulfonyl chloride (445-05-6) → 1,1-dioxo-2,3-dihydrobenzo[d]isothiazol-5-yl fluoride (845644-47-5)

Guidance literature:

With ammonia; In tetrahydrofuran; water; for 1h;

Reference yield:

m-Fluorotoluene (352-70-5) → 1,1-dioxo-2,3-dihydrobenzo[d]isothiazol-5-yl fluoride (845644-47-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 75 percent / chlorosulfonic acid / 0 °C

2: 79 percent / aq. NH₃ / dioxane / 6 h / 0 °C

3: 46 percent / aq. NaOH; KMnO₄ / 6 h

4: 33 percent / HCl; Zn / ethanol / 2 h / 25 °C

With hydrogenchloride; chlorosulfonic acid; ammonium hydroxide; sodium hydroxide; potassium permanganate; zinc; In 1,4-dioxane; ethanol;

upstream raw materials:

5-fluoro-1,1,3-trioxo-2,3-dihydrobenzo[d]isothiazine

m-Fluorotoluene

4-fluoro-2-methyl-1-benzenesulfonamide

4-fluoro-2-methylbenzene-1-sulphonyl chloride

Downstream raw materials:

5-fluoro-1,1,3-trioxo-2,3-dihydrobenzo[d]isothiazine

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