4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 1,1-dioxide

Base Information

• Chemical Name: 4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 1,1-dioxide
• CAS No.: 107089-78-1
• Molecular Formula: C13H9 Cl N2 O2 S
• Molecular Weight: 292.746
• DSSTox Substance ID: DTXSID90147897
• Wikidata: Q83013318
• Mol file: 107089-78-1.mol

Synonyms:BRN 4493227;4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 1,1-dioxide;107089-78-1;3-Chloro-4-phenyl-4H-1,2,4-benzothiadiazine 1,1-dioxide;C13H9ClN2O2S;DTXSID90147897;C13-H9-Cl-N2-O2-S;LS-40413

Chemical Property of 4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 1,1-dioxide

Chemical Property:

• Vapor Pressure: 5.88E-09mmHg at 25°C
• Boiling Point: 468.7°C at 760 mmHg
• Flash Point: 237.2°C
• Density: 1.45g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 292.0073264
• Heavy Atom Count: 19
• Complexity: 466

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3S(=O)(=O)N=C2Cl

Technology Process of 4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 1,1-dioxide

There total 4 articles about 4H-1,2,4-Benzothiadiazine, 3-chloro-4-phenyl-, 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: 92.0%

4-phenyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-on-1,1-dioxide (71254-68-7) → 3-chloro-4-phenyl 4H-1,2,4-benzothiadiazine 1,1-dioxide (107089-78-1)

Guidance literature:

With phosphorus pentachloride; at 200 - 210 ℃; for 1.5h;

Reference yield:

diphenylamine (122-39-4) → 3-chloro-4-phenyl 4H-1,2,4-benzothiadiazine 1,1-dioxide (107089-78-1)

Guidance literature:

Multi-step reaction with 3 steps

1: nitromethane / 0.5 h / 0 - 20 °C

2: aluminium chloride / 0.5 h / 120 °C

3: PCl₅ / 0.5 h / 190 °C

With aluminium trichloride; phosphorus pentachloride; In nitromethane;

DOI:10.1016/j.bmc.2005.08.063

Reference yield:

diphenylamine (122-39-4) → 3-chloro-4-phenyl 4H-1,2,4-benzothiadiazine 1,1-dioxide (107089-78-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.)AlCl₃

2: PCl₅ / 1.5 h / 200 - 210 °C

With aluminium trichloride; phosphorus pentachloride;

upstream raw materials:

4-phenyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-on-1,1-dioxide

Ph₂NC(O)NHSO₂Cl

diphenylamine

Downstream raw materials:

10-Chloro-5,5-dioxo-12-phenyl-5,12-dihydro-5λ⁶-thia-5a,11,12-triaza-naphthacen-6-one

1,1-Dioxo-4-phenyl-1,4-dihydro-1λ⁶-benzo[1,2,4]thiadiazin-3-ylamine

3-hydrazino-4-phenyl-4H-1,2,4-benzothiadiazine 1,1-dioxide

5,5-Dioxo-12-phenyl-5,12-dihydro-5λ⁶-thia-5a,11,12-triaza-naphthacen-6-one