1-Phenyl-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 1-Phenyl-1H-pyrazole-4-carbaldehyde
• CAS No.: 54605-72-0
• Molecular Formula: C10H8N2O
• Molecular Weight: 172.186
• Hs Code.: 29339900
• European Community (EC) Number: 664-295-3
• DSSTox Substance ID: DTXSID50359212
• Nikkaji Number: J1.245.807J
• Wikidata: Q72498481
• Mol file: 54605-72-0.mol

Synonyms:1-Phenyl-1H-pyrazole-4-carbaldehyde;54605-72-0;1-Phenyl-1H-pyrazole-4-carboxaldehyde;1-phenylpyrazole-4-carbaldehyde;1-PHENYLPYRAZOLE-4-CARBOXALDEHYDE;MFCD02179568;1H-Pyrazole-4-carboxaldehyde, 1-phenyl-;1923860-91-6;1H-Pyrazole-4-carboxaldehyde,1-phenyl-;SCHEMBL70114;DTXSID50359212;PHVRLPFVPVKYOI-UHFFFAOYSA-N;phenyl-1H-pyrazole-4-carbaldehyde;STK120826;AKOS000118264;AB11355;CS-W017601;PS-4915;SY018188;A7924;AM20040686;BB 0237729;FT-0690061;P2473;EN300-14136;1-Phenyl-1H-pyrazole-4-carboxaldehyde, AldrichCPR;J-505062;Z57065172;1-phenyl-1H-pyrazole-4-carbaldehyde;1-Phenylpyrazole-4-carboxaldehyde

Chemical Property of 1-Phenyl-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.00052mmHg at 25°C
• Melting Point: 85-88°C
• Refractive Index: 1.604
• Boiling Point: 312.7 °C at 760 mmHg
• PKA: -2.57±0.10(Predicted)
• Flash Point: 142.9 °C
• PSA: 34.89000
• Density: 1.15g/cm³
• LogP: 1.68480
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Moisture & Light Sensitive
• Solubility.: soluble in Toluene
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.063662883
• Heavy Atom Count: 13
• Complexity: 178

Purity/Quality:

97% ^*data from raw suppliers

1-Phenylpyrazole-4-carboxaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-37/39-36/37-3/7

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C=C(C=N2)C=O
• Uses: 1-Phenylpyrazole-4-carboxaldehyde is used to synthesize phenyl-pyrazolyl acrylic acid benzylidene carbohydrazide derivatives with antichagasic activities. It is also used to prepare ORL1 receptor antagonists.

Technology Process of 1-Phenyl-1H-pyrazole-4-carbaldehyde

There total 25 articles about 1-Phenyl-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: 98.0%

hexamethylenetetramine (100-97-0) + 1-phenylpyrazole (1126-00-7) → 1-phenyl-1H-pyrazole-4-carbaldehyde (54605-72-0)

Guidance literature:

With trifluoroacetic acid; for 12h; chemoselective reaction; Reflux;

DOI:10.1080/00397911.2012.657764

Reference yield: 90.0%

1-phenylpyrazole (1126-00-7) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 1-phenyl-1H-pyrazole-4-carbaldehyde (54605-72-0)

Guidance literature:

With phosphorus trichloride; at 100 ℃;

Reference yield: 83.0%

1-phenylpyrazole (1126-00-7) + trifluoroacetic acid (76-05-1) → 1-phenyl-1H-pyrazole-4-carbaldehyde (54605-72-0)

Guidance literature:

With HMTA; at 90 ℃; for 12h;

DOI:10.1016/j.bbr.2021.113582

upstream raw materials:

1-phenyl-4-pyrazolylmethyl chloride

1-phenylpyrazole

N,N-dimethyl-formamide

2-aminopyrimidine-5-carbaldehyde phenylhydrazone

Downstream raw materials:

2-phenyl-4-(1-phenyl-1H-pyrazol-4-ylmethylene)-4H-oxazol-5-one

1-phenyl-4-propenyl-1H-pyrazole

1-(1-phenyl-1H-pyrazol-4-yl)-propan-1-one

1-(1-phenyl-1H-pyrazol-4-yl)-pentan-1-ol