3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde

Base Information

• Chemical Name: 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde
• CAS No.: 179056-79-2
• Molecular Formula: C11H10N2O
• Molecular Weight: 186.213
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00441015
• Wikidata: Q82257549
• Mol file: 179056-79-2.mol

Synonyms:3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde;179056-79-2;3-(1-methylpyrazol-3-yl)benzaldehyde;Benzaldehyde,3-(1-methyl-1H-pyrazol-3-yl)-;SCHEMBL8815389;DTXSID00441015;MFCD08669912;AKOS006220447;PS-3534;EN300-764488

Chemical Property of 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.594
• Boiling Point: 355.411 °C at 760 mmHg
• Flash Point: 168.747 °C
• PSA: 34.89000
• Density: 1.132 g/cm³
• LogP: 1.89960
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

98% ^*data from raw suppliers

3-(1-methyl-1h-pyrazol-3-yl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Harmful:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC(=N1)C2=CC=CC(=C2)C=O

Technology Process of 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde

There total 3 articles about 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde 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: 84.0%

3-(1-methyl-1H-pyrazol-3-yl)benzonitrile (207909-05-5) → 3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde (179056-79-2)

Guidance literature:

With diisobutylaluminium hydride; In dichloromethane; toluene; at -60 ℃; for 0.5h;

DOI:10.1021/jm9800853

Reference yield:

3-acethylbenzonitrile (6136-68-1) → 3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde (179056-79-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 79 percent / 2 h / 90 °C

2: 61 percent / AcOH / 3.5 h / Ambient temperature

3: 84 percent / DIBAL / CH₂Cl₂; toluene / 0.5 h / -60 °C

With diisobutylaluminium hydride; acetic acid; In dichloromethane; toluene;

DOI:10.1021/jm9800853

Reference yield:

(E)-3-(3-(dimethylamino)acryloyl)benzonitrile (179055-13-1) → 3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde (179056-79-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / AcOH / 3.5 h / Ambient temperature

2: 84 percent / DIBAL / CH₂Cl₂; toluene / 0.5 h / -60 °C

With diisobutylaluminium hydride; acetic acid; In dichloromethane; toluene;

DOI:10.1021/jm9800853

upstream raw materials:

3-(1-methyl-1H-pyrazol-3-yl)benzonitrile

3-acethylbenzonitrile

(E)-3-(3-(dimethylamino)acryloyl)benzonitrile

Downstream raw materials:

Benzyl-[3-(1-methyl-1H-pyrazol-3-yl)-benzyl]-amine

Cycloheptyl-[3-(1-methyl-1H-pyrazol-3-yl)-benzyl]-amine

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