3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride

Base Information

• Chemical Name: 3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride
• CAS No.: 160842-62-6
• Molecular Formula: C9H13 Cl N2 O
• Molecular Weight: 200.668
• Hs Code.: 2933199090
• European Community (EC) Number: 672-870-5
• DSSTox Substance ID: DTXSID50370881
• Nikkaji Number: J1.048.908C
• Wikidata: Q82158044
• Mol file: 160842-62-6.mol

Synonyms:160842-62-6;3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride;5-tert-butyl-2-methylpyrazole-3-carbonyl chloride;3-(tert-butyl)-1-methylpyrazole-5-carbonylchloride;3-tert-butyl-1-methyl-1h-pyrazole-5-carbonyl chloride;5-tert-Butyl-2-methyl-2H-pyrazole-3-carbonyl chloride;SCHEMBL350765;3-(tert-Butyl)-1-methylpyrazole-5-carbonyl chloride;DTXSID50370881;SJGURXGUNLVMAQ-UHFFFAOYSA-N;1H-Pyrazole-5-carbonylchloride, 3-(1,1-dimethylethyl)-1-methyl-;MFCD00084916;AKOS015911982;PS-10747;FT-0613890;5-tert-butyl-2-methyl-3-pyrazolecarbonyl chloride;A810195;5-tert-butyl-2-methyl-pyrazole-3-carbonyl chloride;3-(tert-butyl)-1-methyl-1h-pyrazole-5-carbonylchloride;3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic chloride;1-Methyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid chloride

Chemical Property of 3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride

Chemical Property:

• Vapor Pressure: 0.00474mmHg at 25°C
• Boiling Point: 117 °C
• PKA: 0.38±0.10(Predicted)
• Flash Point: 121.1°C
• PSA: 34.89000
• Density: 1.16g/cm³
• LogP: 2.09660
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 200.0716407
• Heavy Atom Count: 13
• Complexity: 212

Purity/Quality:

97% ^*data from raw suppliers

3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carbonylChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NN(C(=C1)C(=O)Cl)C

Technology Process of 3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride

There total 4 articles about 3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride 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: 97.0%

3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylic acid (175277-11-9) → 3-tert-Butyl-1-methyl-1H-pyrazole-5-carbonyl chloride (160842-62-6)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 16h; Ambient temperature;

DOI:10.1021/jo970571i

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3-tert-Butyl-1-methyl-1H-pyrazole-5-carbonyl chloride (160842-62-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 93 percent / NaOEt / ethanol / 5 h / Ambient temperature

2: 69 percent / acetic acid / 18 h / Ambient temperature

3: 93 percent / aq. NaOH / ethanol / 18 h / Ambient temperature

4: 97 percent / (COCl)2, DMF / CH₂Cl₂ / 16 h / Ambient temperature

With sodium hydroxide; oxalyl dichloride; sodium ethanolate; N,N-dimethyl-formamide; In ethanol; dichloromethane; acetic acid;

DOI:10.1021/jo970571i

Reference yield:

ethyl trimethylacetopyruvate (13395-36-3) → 3-tert-Butyl-1-methyl-1H-pyrazole-5-carbonyl chloride (160842-62-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 69 percent / acetic acid / 18 h / Ambient temperature

2: 93 percent / aq. NaOH / ethanol / 18 h / Ambient temperature

3: 97 percent / (COCl)2, DMF / CH₂Cl₂ / 16 h / Ambient temperature

With sodium hydroxide; oxalyl dichloride; N,N-dimethyl-formamide; In ethanol; dichloromethane; acetic acid;

DOI:10.1021/jo970571i

upstream raw materials:

3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylic acid

3,3-dimethyl-butan-2-one

ethyl trimethylacetopyruvate

5-tert-butyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester

Downstream raw materials:

3-[(5-tert-Butyl-2-methyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid ethyl ester