3-(Pyrimidin-4-yl)benzoic acid

Base Information

• Chemical Name: 3-(Pyrimidin-4-yl)benzoic acid
• CAS No.: 168619-01-0
• Molecular Formula: C11H8N2O2
• Molecular Weight: 214.224
• Hs Code.: 2933599090
• Mol file: 168619-01-0.mol

Synonyms:3-(Pyrimidin-4-yl)benzoic acid; Benzoic acid, 3-(4-pyrimidinyl)-

Chemical Property of 3-(Pyrimidin-4-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 440.605°C at 760 mmHg
• PKA: 0.97±0.18(Predicted)
• Flash Point: 220.27°C
• PSA: 63.08000
• Density: 1.303g/cm³
• LogP: 1.84180

Purity/Quality:

98%min ^*data from raw suppliers

Methyl3-(pyrimidin-4-yl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

Technology Process of 3-(Pyrimidin-4-yl)benzoic acid

There total 4 articles about 3-(Pyrimidin-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: 70.0%

methyl 3-[3-(dimethylamino)-1-oxo-2-propenyl]benzoate (168618-99-3) + formamidine acetic acid (3473-63-0) → 3-pyrimidin-4-yl-benzoic acid methyl ester (168619-01-0) + dimethylammonium acetate (10511-03-2)

Guidance literature:

In toluene; for 28h; Heating / reflux;

Reference yield:

methyl 3-bromobenzoate (618-89-3) → 3-pyrimidin-4-yl-benzoic acid methyl ester (168619-01-0)

Guidance literature:

Multi-step reaction with 4 steps

1.1: diisopropylamine / tetrakis(triphenylphosphine) palladium⁽⁰⁾ / acetonitrile / 0.5 h / 10 °C

1.2: 5.5 h / 20 - 60 °C

2.1: mercury(II) diacetate / tetrahydrofuran / 3 h / 60 °C

3.1: toluene / 9 h / Heating / reflux

4.1: toluene / 28 h / Heating / reflux

With diisopropylamine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; mercury(II) diacetate; In tetrahydrofuran; toluene; acetonitrile;

Reference yield:

methyl 3-<(trimethylsilyl)ethynyl>benzoate (77123-59-2) → 3-pyrimidin-4-yl-benzoic acid methyl ester (168619-01-0)

Guidance literature:

Multi-step reaction with 3 steps

1: mercury(II) diacetate / tetrahydrofuran / 3 h / 60 °C

2: toluene / 9 h / Heating / reflux

3: toluene / 28 h / Heating / reflux

mercury(II) diacetate; In tetrahydrofuran; toluene;

upstream raw materials:

methyl 3-[3-(dimethylamino)-1-oxo-2-propenyl]benzoate

formamidine acetic acid

methyl 3-bromobenzoate

methyl 3-acetylbenzoate

Downstream raw materials:

3-(4-pyrimidinyl)benzoic acid

Refernces