4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

Base Information

• Chemical Name: 4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine
• CAS No.: 1037763-48-6
• Molecular Formula: C7H3Br2F2NO2
• Molecular Weight: 330.9090264
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID90681483
• Wikidata: Q82605541
• Mol file: 1037763-48-6.mol

Synonyms:1037763-48-6;4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine;5-AMINO-4,6-DIBROMO-2,2-DIFLUOROBENZODIOXOLE;4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-amine;SCHEMBL13395581;4,6-Dibromo-2,2-difluorobenzo-[d][1,3]dioxol-5-amine;DTXSID90681483;CFCPODBJJBRXPL-UHFFFAOYSA-N;MFCD17926482;AKOS015888256;BS-25760;CS-0211053;4,6-Dibromo-2,2-difluoro-2H-1,3-benzodioxol-5-amine

Chemical Property of 4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

Chemical Property:

• PSA: 44.48000
• LogP: 3.69650
• Storage Temp.: Room temperature.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 330.84781
• Heavy Atom Count: 14
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

5-Amino-4,6-dibromo-2,2-difluorobenzodioxole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C(=C(C(=C1Br)N)Br)OC(O2)(F)F
• Uses: 5-Amino-4,6-dibromo-2,2-difluorobenzodioxole is used as a reactant in the preparation of indole derivatives for treatment of HCV and related viral infections.

Technology Process of 4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

There total 1 articles about 4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine 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: 86.0%

2,2-difluoro-benzo[1,3]dioxol-5-ylamine (1544-85-0) → 4,6-dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine (1037763-48-6)

Guidance literature:

With bromine; acetic acid; at 20 ℃; for 1h;

Reference yield:

4,6-dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine (1037763-48-6) → C23H15F3N2O5 (1037763-61-3)

Guidance literature:

Multi-step reaction with 6 steps

1.1: hydrogenchloride; acetic acid; tin(ll) chloride / 0.5 h / 110 - 115 °C

2.1: N-Methyldicyclohexylamine / tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine / 1,4-dioxane / 18 h / 100 °C

3.1: N-iodo-succinimide / acetone / 3 h / 20 °C

4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane; water / 3.5 h / 90 °C

5.1: caesium carbonate / N,N-dimethyl-formamide / 18 h / 20 °C

6.1: methanol; lithium hydroxide; water / 0.33 h / 120 °C / Microwave irradiation

6.2: pH 1

With hydrogenchloride; methanol; lithium hydroxide; N-iodo-succinimide; N-Methyldicyclohexylamine; water; potassium carbonate; caesium carbonate; acetic acid; tin(ll) chloride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine; In 1,4-dioxane; 1,2-dimethoxyethane; water; N,N-dimethyl-formamide; acetone;

Reference yield:

4,6-dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine (1037763-48-6) → C25H19F3N2O5 (1037763-59-9)

Guidance literature:

Multi-step reaction with 5 steps

1: hydrogenchloride; acetic acid; tin(ll) chloride / 0.5 h / 110 - 115 °C

2: N-Methyldicyclohexylamine / tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine / 1,4-dioxane / 18 h / 100 °C

3: N-iodo-succinimide / acetone / 3 h / 20 °C

4: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane; water / 3.5 h / 90 °C

5: caesium carbonate / N,N-dimethyl-formamide / 18 h / 20 °C

With hydrogenchloride; N-iodo-succinimide; N-Methyldicyclohexylamine; potassium carbonate; caesium carbonate; acetic acid; tin(ll) chloride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine; In 1,4-dioxane; 1,2-dimethoxyethane; water; N,N-dimethyl-formamide; acetone;

upstream raw materials:

2,2-difluoro-benzo[1,3]dioxol-5-ylamine

Downstream raw materials:

C₂₃H₁₅F₃N₂O₅

C₂₅H₁₉F₃N₂O₅

C₂₃H₁₆F₃N₃O₆S

C₂₄H₁₈F₃N₃O₆S

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