3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
• CAS No.: 879996-61-9
• Molecular Formula: C11H10N2O
• Molecular Weight: 186.213
• European Community (EC) Number: 840-613-8
• Mol file: 879996-61-9.mol

Synonyms:3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde;879996-61-9;5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde;3-(m-Tolyl)-1H-pyrazole-4-carbaldehyde;3-m-Tolyl-1H-pyrazole-4-carbaldehyde;STK505521;AKOS000321264;AKOS016343333;5-m-Tolyl-1H-pyrazole-4-carbaldehyde;NCGC00324273-01;BB 0249022;CS-0258152;EN300-69241;AB01319726-02;Z1162445797

Chemical Property of 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Melting Point: 98 - 102 °C (H2O)
• PSA: 45.75000
• LogP: 2.19760
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

3-(3-Methylphenyl)-1H-pyrazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=C(C=NN2)C=O

Technology Process of 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

There total 2 articles about 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde 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%

(m-methylphenyl)ethanone semicarbazone (120445-90-1) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-m-tolyl-1H-pyrazole-4-carbaldehyde (879996-61-9)

Guidance literature:

With trichlorophosphate; at 40 - 80 ℃;

DOI:10.1007/s11176-005-0318-7

Reference yield:

3-Methylacetophenone (585-74-0) → 3-m-tolyl-1H-pyrazole-4-carbaldehyde (879996-61-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: AcONa / ethanol / 0.75 h / Heating

1.2: ethanol / 1 h / Heating

2.1: 75 percent / POCl₃ / 40 - 80 °C

With sodium acetate; trichlorophosphate; In ethanol; 2.1: Vilsmeier formylation;

DOI:10.1007/s11176-005-0318-7

Reference yield: 85.0%

3-m-tolyl-1H-pyrazole-4-carbaldehyde (879996-61-9) + 13α-hydroxy-3-methoxy-13,17-secoestra-1,3,5(10)-trien-17-oic acid hydrazide → 13α-hydroxy-3-methoxy-13,17-secoestra-1,3,5(10)-trien-17-oic acid [N’-(3-(m-tolyl)-1H-pyrazol-4-yl)methylene]hydrazide

Guidance literature:

In ethanol; at 78 ℃; for 2h;

DOI:10.1016/j.jsbmb.2021.106000

upstream raw materials:

(m-methylphenyl)ethanone semicarbazone

N,N-dimethyl-formamide

3-Methylacetophenone

Downstream raw materials:

C₁₇H₂₆N₂O₂Si₂

3-m-tolyl-1H-pyrazole-4-carboxylic acid

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