5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 1140-38-1
• Molecular Formula: C11H9ClN2O2
• Molecular Weight: 236.658
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00356998
• Wikidata: Q82136671
• Mol file: 1140-38-1.mol

Synonyms:5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid;1140-38-1;5-chloro-3-methyl-1-phenylpyrazole-4-carboxylic acid;SCHEMBL6681735;DTXSID00356998;BBL028751;MFCD00548507;STK735143;AKOS000122929;VS-08947;EN300-06530;E79011;AB00677674-01;A894282;AE-641/04274061;J-517353;Z56943397;F1901-0132;5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.49E-07mmHg at 25°C
• Boiling Point: 406.3 °C at 760 mmHg
• Flash Point: 199.5 °C
• PSA: 55.12000
• Density: 1.38 g/cm³
• LogP: 2.53230
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.0352552
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1C(=O)O)Cl)C2=CC=CC=C2

Technology Process of 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

There total 12 articles about 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid 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: 95.0%

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole (947-95-5) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4?carboxylic acid (1140-38-1)

Guidance literature:

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole; With potassium permanganate; In water; for 0.5h; Reflux; Microwave irradiation;

With hydrogenchloride; pH=1;

DOI:10.3390/molecules21010068

Reference yield:

edaravone (89-25-8) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4?carboxylic acid (1140-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorus oxychloride / Heating

2: potassium permanganate / H₂O

With potassium permanganate; trichlorophosphate; In water;

Reference yield:

phenylhydrazine (100-63-0) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4?carboxylic acid (1140-38-1)

Guidance literature:

Multi-step reaction with 3 steps

1: ethanol

2: trichlorophosphate

3: potassium permanganate / water

With potassium permanganate; trichlorophosphate; In ethanol; water;

DOI:10.3390/molecules17055139

upstream raw materials:

antipyric acid

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole

phosphorus pentachloride

thionyl chloride

Downstream raw materials:

5-chloro-3-methyl-1-phenyl-1H-pyrazole-4?carbonyl chloride

C₁₂H₈ClN₃OS

1-(4-bromo-2-(trifluoromethyl)phenyl)-3-(5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl)thiourea

1-(2-fluorobenzyl)-3-(5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl)thiourea