5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole

Base Information

• Chemical Name: 5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole
• CAS No.: 13551-76-3
• Molecular Formula: C10H8ClN3O2
• Molecular Weight: 237.645
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00357283
• Wikidata: Q82137142
• Mol file: 13551-76-3.mol

Synonyms:5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole;13551-76-3;5-chloro-3-methyl-4-nitro-1-phenylpyrazole;5-chloro-3-methyl-1-phenyl-4-nitropyrazole;SCHEMBL11754019;DTXSID00357283;YYQDMDSWWOTGCX-UHFFFAOYSA-N;AKOS001848469;CCG-139652;1-phenyl 3-methyl 4-nitro 5-chloro pyrazole;5-chloro-4-nitro-3-methyl-1-phenyl-1H-pyrazole;AO-638/12176001

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

Chemical Property:

• Melting Point: 115 °C
• Boiling Point: 372.8 °C at 760 mmHg
• PKA: -6.15±0.10(Predicted)
• Flash Point: 179.3 °C
• PSA: 63.64000
• Density: 1.43 g/cm³
• LogP: 3.26550
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 237.0305042
• Heavy Atom Count: 16
• Complexity: 265

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1[N+](=O)[O-])Cl)C2=CC=CC=C2

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

There total 4 articles about 5-Chloro-3-methyl-4-nitro-1-phenyl-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: 93.0%

5-chloro-3-methyl-1-phenyl-1H-pyrazole (1131-17-5) → 5-chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole (13551-76-3)

Guidance literature:

With nitric acid; acetic anhydride; at 0 - 20 ℃; for 4h;

DOI:10.1016/j.bmc.2014.03.016

Reference yield:

edaravone (89-25-8) → 5-chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole (13551-76-3)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / 2 h / Reflux

2: acetic anhydride; nitric acid / 4 h / 0 - 20 °C

With nitric acid; acetic anhydride; trichlorophosphate;

DOI:10.1016/j.bmc.2014.03.016

Reference yield:

→ nitro acetate (591-09-3) + 5-chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole (13551-76-3)

Guidance literature:

upstream raw materials:

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

edaravone

Downstream raw materials:

3-methyl-5-(3-methyl-1-phenyl-1H-pyrazol-5-yloxy)-4-nitro-1-phenyl-1H-pyrazole

3-methyl-5-(3-methyl-1-phenyl-1H-pyrazol-5-yloxy)-1-phenyl-1H-pyrazol-4-amine

(5-methyl-4-nitro-2-phenyl-2H-pyrazol-3-yl)-(4-methylphenyl)amine

(5-methyl-4-nitro-2-phenyl-2H-pyrazol-3-yl)-(3-methylphenyl)amine

Refernces

• 1、 -. "PYRAZOLE DERIVATIVES AND THEIR USES THEREOF". Page/Page column 15; 16. . Retrieved 2014/09/29.
• 2、 Pereira,Monteiro,Freitas,Barreiro,Miranda. "Synthesis and analgesic properties of new 5-thioaryl pyrazole derivatives.". . p. 82 - 86. Retrieved 2007/10/03.