1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride

Base Information

• Chemical Name: 1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride
• CAS No.: 55458-67-8
• Molecular Formula: C6H7ClN2O
• Molecular Weight: 158.587
• Hs Code.: 29331990
• European Community (EC) Number: 673-138-8
• DSSTox Substance ID: DTXSID50371257
• Wikidata: Q72471733
• Mol file: 55458-67-8.mol

Synonyms:1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride;55458-67-8;2,5-dimethylpyrazole-3-carbonyl chloride;1,3-Dimethylpyrazole-5-carbonyl chloride;2,5-dimethyl-2h-pyrazole-3-carbonyl chloride;1,3-dimethyl-1H-pyrazole-5-carbonylchloride;1,3-dimethylpyrazole-5-carboxylic acid chloride;SCHEMBL387324;DTXSID50371257;ZIAPGUFDEJWQHC-UHFFFAOYSA-N;STR07588;MFCD00833258;AKOS006230224;2,5-dimethyl-3-pyrazolecarbonyl chloride;BP-10856;FT-0606680;1,3-Dimethylpyrazole-5-carbonyl tau chloride;E70463;A830657;J-503916;F2146-0673;1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride, AldrichCPR

Chemical Property of 1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.022mmHg at 25°C
• Refractive Index: 1.571
• Boiling Point: 250.2 °C at 760 mmHg
• PKA: 0.33±0.10(Predicted)
• Flash Point: 105.1 °C
• PSA: 34.89000
• Density: 1.31 g/cm³
• LogP: 1.10750
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.0246905
• Heavy Atom Count: 10
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

1,3-Dimethyl-1h-pyrazole-5-carbonylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C; Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)Cl)C

Technology Process of 1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride

There total 5 articles about 1,3-Dimethyl-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:

1,3-dimethylpyrazol-5-carboxylic acid (5744-56-9) → 1,3-dimethyl-1H-pyrazole-5-carbonyl chloride (55458-67-8)

Guidance literature:

With thionyl chloride; Heating;

DOI:10.1271/bbb1961.48.45

Reference yield:

ethyl 2,4-diketopentanoate (615-79-2) → 1,3-dimethyl-1H-pyrazole-5-carbonyl chloride (55458-67-8)

Guidance literature:

Multi-step reaction with 4 steps

1: hydrazine hydrate / ethanol / -5 - 0 °C

2: N,N-dimethyl-formamide / 3 h / 60 °C

3: sodium hydroxide / water / 4 h / 80 °C

4: thionyl chloride / 1,2-dichloro-ethane / 4 h / Reflux

With thionyl chloride; hydrazine hydrate; sodium hydroxide; In ethanol; water; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1002/jhet.2682

Reference yield:

ethyl 1,3-dimethylpyrazole-5-carboxylate (5744-40-1) → 1,3-dimethyl-1H-pyrazole-5-carbonyl chloride (55458-67-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / water / 4 h / 80 °C

2: thionyl chloride / 1,2-dichloro-ethane / 4 h / Reflux

With thionyl chloride; sodium hydroxide; In water; 1,2-dichloro-ethane;

DOI:10.1002/jhet.2682

upstream raw materials:

1,3-dimethylpyrazol-5-carboxylic acid

ethyl 2,4-diketopentanoate

ethyl 5-methyl-2H-pyrazole-3-carboxylate

ethyl 1,3-dimethylpyrazole-5-carboxylate

Downstream raw materials:

N-Phenyl-1,3-dimethylpyrazole-5-carboxamide

2,5-Dimethyl-2H-pyrazole-3-carboxylic acid [4-(2-oxo-2,3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide

2,5-Dimethyl-2H-pyrazole-3-carboxylic acid [3-(2-oxo-2,3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide

2,5-Dimethyl-2H-pyrazole-3-carboxylic acid [3-(2-oxo-2,3-dihydro-1H-indol-6-ylmethyl)-phenyl]-amide