4-(2-Chloropyrimidin-4-yl)benzoic acid

Base Information

• Chemical Name: 4-(2-Chloropyrimidin-4-yl)benzoic acid
• CAS No.: 281232-89-1
• Molecular Formula: C₁₁H₇ClN₂O₂
• Molecular Weight: 234.642
• UNII: RLA8V5NC92
• DSSTox Substance ID: DTXSID001283940
• Nikkaji Number: J1.308.243J
• Mol file: 281232-89-1.mol

Synonyms:4-(2-Chloropyrimidin-4-yl)benzoic acid;281232-89-1;4-(2-Chloro-4-pyrimidinyl)benzoic acid;4-[2-chloro-pyrimidin-4-yl]-benzoic acid;4-(2-Chloro-pyrimidin-4-yl)-benzoic acid;RLA8V5NC92;SCHEMBL7226376;PIFZVVITMGNVMA-UHFFFAOYSA-N;DTXSID001283940;MFCD09861563;4-(2-Chloropyrimidin-4-yl)benzoicacid;SB58359;DA-42914;Benzoic acid, 4-(2-chloro-4-pyrimidinyl)-;J-400375

Chemical Property of 4-(2-Chloropyrimidin-4-yl)benzoic acid

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.0196052
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

97% ^*data from raw suppliers

4-(2-Chloropyrimidin-4-yl)benzoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=NC=C2)Cl)C(=O)O

Technology Process of 4-(2-Chloropyrimidin-4-yl)benzoic acid

There total 3 articles about 4-(2-Chloropyrimidin-4-yl)benzoic acid 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: 81.0%

2,6-Dichloropyrimidine (3934-20-1) + 4-carboxyphenylboronic acid (14047-29-1) → 4-(2-chloropyrimidin-4-yl)benzoic acid (281232-89-1)

Guidance literature:

With sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In acetonitrile; at 90 ℃; for 4h;

Reference yield: 22.0%

2,6-Dichloropyrimidine (3934-20-1) + 4-carboxyphenylboronic acid (14047-29-1) → 4-(2-chloropyrimidin-4-yl)benzoic acid (281232-89-1) + 4-(4-chloro-pyrimidin-2-yl)-benzoic acid

Guidance literature:

With sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In acetonitrile; at 90 ℃; for 4h;

Reference yield:

→ methyl 4-(2-methoxypyrimidin-4-yl)benzoate (281233-16-7) + 4-(2-chloropyrimidin-4-yl)benzoic acid (281232-89-1)

Guidance literature:

upstream raw materials:

2,6-Dichloropyrimidine

4-carboxyphenylboronic acid

Downstream raw materials:

C₂₄H₂₁N₅O₂

4-[2-(2-Dimethylamino-ethylamino)-pyrimidin-4-yl]-benzoic acid