4-bromo-3-(tert-butyl)-1H-pyrazole

Base Information

• Chemical Name: 4-bromo-3-(tert-butyl)-1H-pyrazole
• CAS No.: 60061-63-4
• Molecular Formula: C7H11BrN2
• Molecular Weight: 203.08
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00363026
• Nikkaji Number: J3.158.358F
• Wikidata: Q82146572
• Mol file: 60061-63-4.mol

Synonyms:60061-63-4;4-bromo-3-(tert-butyl)-1H-pyrazole;4-bromo-3-tert-butyl-1H-pyrazole;4-bromo-5-tert-butyl-1H-pyrazole;4-bromo-(tert-butyl)pyrazole;SCHEMBL2186233;4-bromo-3-t-butyl-1H-pyrazole;DTXSID00363026;3-tert-Butyl-4-bromo-1H-pyrazole;BBL034730;MFCD00127339;STK506153;AKOS005087107;AKOS015835020;AKOS025394772;AT16017;CS-0213472;FT-0687717;3B-016;4-Bromo-3-tert-butyl-1H-pyrazole, AldrichCPR;EN300-223156;A869058;Z2216303009

Chemical Property of 4-bromo-3-(tert-butyl)-1H-pyrazole

Chemical Property:

• PSA: 28.68000
• LogP: 2.46970
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 202.01056
• Heavy Atom Count: 10
• Complexity: 119

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-3-tert-butyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=C(C=NN1)Br

Technology Process of 4-bromo-3-(tert-butyl)-1H-pyrazole

There total 2 articles about 4-bromo-3-(tert-butyl)-1H-pyrazole 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: 75.0%

3-tert-butyl-1H-pyrazole (15802-80-9) → 4-bromo-3(5)-tert-butyl-1H-pyrazole (60061-63-4)

Guidance literature:

With bromine; In dichloromethane; for 0.5h; Reflux;

DOI:10.1021/cg301411j

Reference yield:

→ 4-bromo-3(5)-tert-butyl-1H-pyrazole (60061-63-4)

Guidance literature:

Stammverb., Br2;

Reference yield:

4-bromo-3(5)-tert-butyl-1H-pyrazole (60061-63-4) → C29H21F4N5O2S

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 20 °C

1.2: 20 - 90 °C

2.1: potassium phosphate; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II) / 1,4-dioxane; acetonitrile; water / 3 h / 90 °C

3.1: dmap; N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 20 °C

With dmap; potassium phosphate; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); sodium hydride; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; dichloromethane; water; N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

3-tert-butyl-1H-pyrazole

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