2-(4-Fluorophenyl)pyrimidine-5-carbaldehyde

Base Information

• Chemical Name: 2-(4-Fluorophenyl)pyrimidine-5-carbaldehyde
• CAS No.: 944904-93-2
• Molecular Formula: C11H7FN2O
• Molecular Weight: 202.18
• DSSTox Substance ID: DTXSID80554218
• Nikkaji Number: J3.412.256C
• Wikidata: Q82435117
• Mol file: 944904-93-2.mol

Synonyms:2-(4-fluorophenyl)pyrimidine-5-carbaldehyde;944904-93-2;2-(4-Fluoro-phenyl)-pyrimidine-5-carbaldehyde;2-(4-FLUOROPHENYL)-5-PYRIMIDINECARBOXALDEHYDE;SCHEMBL3619089;DTXSID80554218;SIOJHESLZIPEKQ-UHFFFAOYSA-N;AKOS000284014;AB53871;CS-0358718;A849397

Chemical Property of 2-(4-Fluorophenyl)pyrimidine-5-carbaldehyde

Chemical Property:

• Boiling Point: 240.2±32.0 °C(Predicted)
• PKA: -0.88±0.42(Predicted)
• PSA: 42.85000
• Density: 1.287±0.06 g/cm3(Predicted)
• LogP: 2.09520
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.05424101
• Heavy Atom Count: 15
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

2-(4-fluorophenyl)pyrimidine-5-carbaldehyde >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC=C(C=N2)C=O)F

Technology Process of 2-(4-Fluorophenyl)pyrimidine-5-carbaldehyde

There total 3 articles about 2-(4-Fluorophenyl)pyrimidine-5-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: 94.0%

4-fluoroboronic acid (1765-93-1) + 2-(methylsulfanyl)pyrimidine-5-carbaldehyde (90905-31-0) → 2-(4-fluorophenyl)pyrimidine-5-carbaldehyde (944904-93-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; water; at 90 ℃; for 1h; Microwave irradiation; Inert atmosphere;

DOI:10.1002/ejoc.201403133

Reference yield:

4-fluorobenzamidine hydrochloride (456-14-4) + 2-dimethylaminomethylene-1,3-bis(dimethylimmonio)propane bistetrafluoroborate → 2-(4-fluorophenyl)pyrimidine-5-carbaldehyde (944904-93-2)

Guidance literature:

With ethanol; potassium tert-butylate; for 8h; Heating / reflux;

Reference yield:

C5H4N2OS → 2-(4-fluorophenyl)pyrimidine-5-carbaldehyde (944904-93-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / 80 °C

2: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; tetrahydrofuran / 1 h / 90 °C / Microwave irradiation; Inert atmosphere

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In tetrahydrofuran; water;

DOI:10.1002/ejoc.201403133

upstream raw materials:

4-fluorobenzamidine hydrochloride

4-fluoroboronic acid

2-(methylsulfanyl)pyrimidine-5-carbaldehyde

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